(S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((4-ethynylphenyl)(hydroxy)carbamoylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid

ID: ALA4450158

Chembl Id: CHEMBL4450158

PubChem CID: 155521422

Max Phase: Preclinical

Molecular Formula: C19H22N4O8S

Molecular Weight: 466.47

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1

Standard InChI:  InChI=1S/C19H22N4O8S/c1-2-11-3-5-12(6-4-11)23(31)19(30)32-10-14(17(27)21-9-16(25)26)22-15(24)8-7-13(20)18(28)29/h1,3-6,13-14,31H,7-10,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1

Standard InChI Key:  UZRWBPRBHDLANH-KBPBESRZSA-N

Alternative Forms

  1. Parent:

    ALA4450158

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Associated Targets(Human)

GLO1 Tchem Glyoxalase I (402 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 466.47Molecular Weight (Monoisotopic): 466.1158AlogP: -0.41#Rotatable Bonds: 11
Polar Surface Area: 199.36Molecular Species: ZWITTERIONHBA: 8HBD: 6
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 1.72CX Basic pKa: 9.36CX LogP: -3.41CX LogD: -6.73
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.14Np Likeness Score: -0.05

References

1. Jin T, Zhao L, Wang HP, Huang ML, Yue Y, Lu C, Zheng ZB..  (2020)  Recent advances in the discovery and development of glyoxalase I inhibitors.,  28  (4): [PMID:31879183] [10.1016/j.bmc.2019.115243]

Source