Delcasertib

Identification

Generic Name

Delcasertib

DrugBank Accession Number

DB05560

Background

Not Available

Type

Small Molecule

Groups

Investigational

Structure

Download

MOLSDFPDBSMILESInChI

Similar Structures

Structure for Delcasertib (DB05560)

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Weight

Average: 2880.31
Monoisotopic: 2878.466751016

Chemical Formula

C₁₂₀H₁₉₉N₄₅O₃₄S₂

Synonyms

• Delcasertib

External IDs

• BMS-875944
• KAI-9803

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Pharmacology

Indication

Investigated for use/treatment in myocardial infarction.

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Contraindications & Blackbox Warnings

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Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects

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Toxicity

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions

This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.

Not Available

Food Interactions

Not Available

Categories

Drug Categories

• Amino Acids, Peptides, and Proteins
• Protein Kinase C-delta, antagonists & inhibitors

Chemical TaxonomyProvided by Classyfire

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Peptides / Tyrosine and derivatives / Arginine and derivatives / Phenylalanine and derivatives / Glutamic acid and derivatives / Glutamine and derivatives / Asparagine and derivatives / Leucine and derivatives / N-acyl-L-alpha-amino acids / Cysteine and derivatives / Serine and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Tricarboxylic acids and derivatives / 1-hydroxy-2-unsubstituted benzenoids / N-acyl amines / Amino acids / Primary carboxylic acid amides / Secondary carboxylic acid amides / Guanidines / Dialkyldisulfides / Sulfenyl compounds / Carboximidamides / Carboxylic acids / Hydrocarbon derivatives / Imines / Monoalkylamines / Carbonyl compounds / Primary alcohols / Organic oxides

show 20 more

Substituents

1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alpha peptide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Amphetamine or derivatives / Arginine or derivatives / Aromatic homomonocyclic compound / Asparagine or derivatives / Benzenoid / Carbonyl group / Carboxamide group / Carboximidamide / Carboxylic acid / Carboxylic acid derivative / Cysteine or derivatives / Dialkyldisulfide / Fatty acyl / Fatty amide / Glutamic acid or derivatives / Glutamine or derivatives / Guanidine / Hydrocarbon derivative / Imine / Leucine or derivatives / Monocyclic benzene moiety / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid / N-acyl-amine / N-acyl-l-alpha-amino acid / N-substituted-alpha-amino acid / Organic disulfide / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organosulfur compound / Phenol / Phenylalanine or derivatives / Polypeptide / Primary alcohol / Primary aliphatic amine / Primary amine / Primary carboxylic acid amide / Secondary carboxylic acid amide / Serine or derivatives / Sulfenyl compound / Tricarboxylic acid or derivatives / Tyrosine or derivatives

show 43 more

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Affected organisms

Not Available

Chemical Identifiers

UNII

5G7N7E908H

CAS number

949100-39-4

InChI Key

XPXZTVWPRKJTAA-PJKOMPQUSA-N

InChI

InChI=1S/C120H199N45O34S2/c1-61(2)48-80(96(179)145-55-92(174)148-86(56-166)110(193)163-85(114(198)199)49-62(3)4)159-106(189)78(37-39-93(175)176)156-107(190)83(52-65-30-34-67(170)35-31-65)161-112(195)88(58-168)165-109(192)84(53-90(126)172)162-108(191)82(50-63-18-6-5-7-19-63)160-111(194)87(57-167)164-95(178)69(124)60-201-200-59-68(123)94(177)158-81(51-64-28-32-66(169)33-29-64)97(180)146-54-91(173)147-70(22-12-42-139-115(127)128)98(181)149-71(20-8-10-40-121)99(182)150-72(21-9-11-41-122)100(183)151-73(23-13-43-140-116(129)130)101(184)152-75(25-15-45-142-118(133)134)103(186)155-77(36-38-89(125)171)105(188)154-74(24-14-44-141-117(131)132)102(185)153-76(26-16-46-143-119(135)136)104(187)157-79(113(196)197)27-17-47-144-120(137)138/h5-7,18-19,28-35,61-62,68-88,166-170H,8-17,20-27,36-60,121-124H2,1-4H3,(H2,125,171)(H2,126,172)(H,145,179)(H,146,180)(H,147,173)(H,148,174)(H,149,181)(H,150,182)(H,151,183)(H,152,184)(H,153,185)(H,154,188)(H,155,186)(H,156,190)(H,157,187)(H,158,177)(H,159,189)(H,160,194)(H,161,195)(H,162,191)(H,163,193)(H,164,178)(H,165,192)(H,175,176)(H,196,197)(H,198,199)(H4,127,128,139)(H4,129,130,140)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1

IUPAC Name

(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-3-{[(2R)-2-amino-2-{[(1S)-1-[({[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]disulfanyl}-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}-4-methylpentanoic acid

SMILES

[H][C@](N)(CSSC[C@]([H])(N)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=NCC(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CC(C)C)C(O)=NCC(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=O

References

General References

Not Available

External Links

ChemSpider

57642197

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count
2	Completed	Treatment	Cardiovascular Disease (CVD) / Myocardial Infarction / Pathologic Processes	1
1, 2	Completed	Treatment	Myocardial Infarction	1

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.117 mg/mL	ALOGPS
logP	-0.42	ALOGPS
logP	-3.7	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.92	Chemaxon
pKa (Strongest Basic)	12.69	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	79	Chemaxon
Hydrogen Donor Count	55	Chemaxon
Polar Surface Area	1461.08 Å2	Chemaxon
Rotatable Bond Count	102	Chemaxon
Refractivity	818.2 m3·mol-1	Chemaxon
Polarizability	298.15 Å3	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Not Available

Chromatographic Properties

Collision Cross Sections (CCS)

Not Available

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Drug created at November 18, 2007 18:26 / Updated at February 21, 2021 18:51