Delcasertib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Delcasertib
Accession Number
DB05560
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
BMS-875944 / KAI-9803
Categories
UNII
5G7N7E908H
CAS number
949100-39-4
Weight
Average: 2880.31
Monoisotopic: 2878.466751016
Chemical Formula
C120H199N45O34S2
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

Pharmacology

Indication

Investigated for use/treatment in myocardial infarction.

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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
57642197

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentMyocardial Infarction1
2CompletedTreatmentCardiovascular Disease (CVD) / Myocardial Infarction / Pathologic Processes1

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
PropertyValueSource
Water Solubility0.117 mg/mLALOGPS
logP-0.42ALOGPS
logP-3.7ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)12.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count79ChemAxon
Hydrogen Donor Count55ChemAxon
Polar Surface Area1461.08 Å2ChemAxon
Rotatable Bond Count102ChemAxon
Refractivity818.2 m3·mol-1ChemAxon
Polarizability298.15 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Drug created on November 18, 2007 11:26 / Updated on November 02, 2018 06:11