(S)-2-(3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetamido)propanoylthio)acetic acid

ID: ALA3585360

Chembl Id: CHEMBL3585360

PubChem CID: 122180367

Max Phase: Preclinical

Molecular Formula: C19H18N2O4S2

Molecular Weight: 402.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1

Standard InChI:  InChI=1S/C19H18N2O4S2/c22-17(9-13-4-3-7-26-13)21-16(19(25)27-11-18(23)24)8-12-10-20-15-6-2-1-5-14(12)15/h1-7,10,16,20H,8-9,11H2,(H,21,22)(H,23,24)/t16-/m0/s1

Standard InChI Key:  FMUSWNHCERYHBK-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3585360

   ---

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: 402.50

Molecular Weight (Monoisotopic): 402.0708

AlogP: 2.84

#Rotatable Bonds: 8

Polar Surface Area: 99.26

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.47

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: -0.02

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -0.92

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