(S)-2-(3-hydroxy-2-(2-(thiophen-2-yl)acetamido)propanoylthio)acetic acid

ID: ALA3586479

Chembl Id: CHEMBL3586479

PubChem CID: 122180365

Max Phase: Preclinical

Molecular Formula: C11H13NO5S2

Molecular Weight: 303.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CSC(=O)[C@H](CO)NC(=O)Cc1cccs1

Standard InChI:  InChI=1S/C11H13NO5S2/c13-5-8(11(17)19-6-10(15)16)12-9(14)4-7-2-1-3-18-7/h1-3,8,13H,4-6H2,(H,12,14)(H,15,16)/t8-/m0/s1

Standard InChI Key:  RVJAPMILGFLHBX-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA3586479

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 303.36

Molecular Weight (Monoisotopic): 303.0235

AlogP: 0.11

#Rotatable Bonds: 7

Polar Surface Area: 103.70

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.19

CX Basic pKa: ┄

CX LogP: 0.01

CX LogD: -3.03

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -1.14

References

1. Liu XL, Shi Y, Kang JS, Oelschlaeger P, Yang KW..  (2015)  Amino Acid Thioester Derivatives: A Highly Promising Scaffold for the Development of Metallo-β-lactamase L1 Inhibitors.,  6  (6): [PMID:26101570] [10.1021/acsmedchemlett.5b00098]

Source

Source(1):

• Scientific Literature