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

ID: ALA4559486

Chembl Id: CHEMBL4559486

PubChem CID: 155557859

Max Phase: Preclinical

Molecular Formula: C19H22N4O8S

Molecular Weight: 466.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1cccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1

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

Standard InChI Key:  ZGWDIOLTZFTXOA-KBPBESRZSA-N

Alternative Forms

1. Parent:

   

   ALA4559486

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 466.47

Molecular Weight (Monoisotopic): 466.1158

AlogP: -0.41

#Rotatable Bonds: 11

Polar Surface Area: 199.36

Molecular Species: ZWITTERION

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.72

CX Basic pKa: 9.36

CX LogP: -3.41

CX LogD: -6.74

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.14

Np Likeness Score: -0.22

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

Source(1):

• Scientific Literature