(S)-2-(1-(2-(thiophen-2-yl)acetyl)pyrrolidine-2-carbonylthio)acetic acid

ID: ALA3586482

Chembl Id: CHEMBL3586482

PubChem CID: 122180369

Max Phase: Preclinical

Molecular Formula: C13H15NO4S2

Molecular Weight: 313.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1

Standard InChI:  InChI=1S/C13H15NO4S2/c15-11(7-9-3-2-6-19-9)14-5-1-4-10(14)13(18)20-8-12(16)17/h2-3,6,10H,1,4-5,7-8H2,(H,16,17)/t10-/m0/s1

Standard InChI Key:  NYGFWYXDVDHQFT-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA3586482

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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: 313.40

Molecular Weight (Monoisotopic): 313.0442

AlogP: 1.63

#Rotatable Bonds: 5

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.34

CX Basic pKa: ┄

CX LogP: 1.33

CX LogD: -1.60

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -1.53

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