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

ID: ALA3586480

Chembl Id: CHEMBL3586480

PubChem CID: 122180366

Max Phase: Preclinical

Molecular Formula: C17H17NO4S2

Molecular Weight: 363.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1

Standard InChI:  InChI=1S/C17H17NO4S2/c19-15(10-13-7-4-8-23-13)18-14(17(22)24-11-16(20)21)9-12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H,18,19)(H,20,21)/t14-/m0/s1

Standard InChI Key:  JVFBAODSGLGAMN-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA3586480

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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: 363.46

Molecular Weight (Monoisotopic): 363.0599

AlogP: 2.36

#Rotatable Bonds: 8

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.44

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: -0.15

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.03

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