(S)-2-(2,6-bis(2-(thiophen-2-yl)acetamido)hexanoylthio)acetic acid

ID: ALA3586481

Chembl Id: CHEMBL3586481

PubChem CID: 122180368

Max Phase: Preclinical

Molecular Formula: C20H24N2O5S3

Molecular Weight: 468.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H24N2O5S3/c23-17(11-14-5-3-9-28-14)21-8-2-1-7-16(20(27)30-13-19(25)26)22-18(24)12-15-6-4-10-29-15/h3-6,9-10,16H,1-2,7-8,11-13H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1

Standard InChI Key:  IWFJUMFYBXVNHN-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3586481

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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: 468.62

Molecular Weight (Monoisotopic): 468.0847

AlogP: 2.71

#Rotatable Bonds: 13

Polar Surface Area: 112.57

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.45

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: -0.36

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.91

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