NAV

SP-876

Identification

Generic Name
SP-876
DrugBank Accession Number
DB03558
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 499.492
Monoisotopic: 499.126064725
Chemical Formula
C20H25N3O10S
Synonyms
  • 1-[(4-{[(1S)-1,3-Dicarboxypropyl]carbamoyl}phenyl)sulfonyl]-D-prolyl-β-alanine
External IDs
  • SP-876
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot AvailableEscherichia coli (strain K12)
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Hybrid peptides
Direct Parent
Hybrid peptides
Alternative Parents
Glutamic acid and derivatives / Proline and derivatives / N-acyl-alpha amino acids / Hippuric acids / Alpha amino acid amides / Beta amino acids and derivatives / Benzenesulfonamides / Tricarboxylic acids and derivatives / Benzenesulfonyl compounds / Pyrrolidinecarboxamides
show 11 more
Substituents
Alpha-amino acid amide / Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Benzoic acid or derivatives / Benzoyl
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SRAHBOKVSSZEHQ-LSDHHAIUSA-N
InChI
InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1
IUPAC Name
(2S)-2-[(4-{[(2R)-2-[(2-carboxyethyl)carbamoyl]pyrrolidin-1-yl]sulfonyl}phenyl)formamido]pentanedioic acid
SMILES
OC(=O)CCNC(=O)[C@H]1CCCN1S(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
445506
PubChem Substance
46504915
ChemSpider
393129
BindingDB
50149206
ChEMBL
CHEMBL418875
ZINC
ZINC000003874330
PDBe Ligand
TP4
PDB Entries
1f4g

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.353 mg/mLALOGPS
logP-0.89ALOGPS
logP-0.98Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.58Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area207.48 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity114.23 m3·mol-1Chemaxon
Polarizability48.09 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7835
Blood Brain Barrier-0.7496
Caco-2 permeable-0.7363
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.8215
P-glycoprotein inhibitor IINon-inhibitor0.9364
Renal organic cation transporterNon-inhibitor0.9053
CYP450 2C9 substrateNon-substrate0.5945
CYP450 2D6 substrateNon-substrate0.82
CYP450 3A4 substrateNon-substrate0.6597
CYP450 1A2 substrateNon-inhibitor0.9466
CYP450 2C9 inhibitorNon-inhibitor0.8133
CYP450 2D6 inhibitorNon-inhibitor0.8957
CYP450 2C19 inhibitorNon-inhibitor0.8257
CYP450 3A4 inhibitorNon-inhibitor0.9474
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9734
Ames testNon AMES toxic0.6882
CarcinogenicityNon-carcinogens0.8359
BiodegradationNot ready biodegradable0.579
Rat acute toxicity2.2885 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9235
hERG inhibition (predictor II)Non-inhibitor0.7672
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-1001970000-821fb2a44018a9759f5d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01pk-0000900000-7bfb2016a21abe3c989b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8a-3204910000-25f046c9f15f11884fe9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06tv-1005900000-592574f7d2c47cdc491f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gvp-5204900000-9f3c8fd8457b297e91c5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-9568410000-1e5e000a71102fb3ad7d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.29013
predicted
DeepCCS 1.0 (2019)
[M+H]+207.6857
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.91734
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thymidylate synthase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Thymidylate synthase activity
Specific Function
Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
Gene Name
thyA
Uniprot ID
P0A884
Uniprot Name
Thymidylate synthase
Molecular Weight
30479.475 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52