ID: ALA3586474

Max Phase: Preclinical

Molecular Formula: C10H11NO4S2

Molecular Weight: 273.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CSC(=O)CNC(=O)Cc1cccs1

Standard InChI:  InChI=1S/C10H11NO4S2/c12-8(4-7-2-1-3-16-7)11-5-10(15)17-6-9(13)14/h1-3H,4-6H2,(H,11,12)(H,13,14)

Standard InChI Key:  HILKCUKWDTUZKO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 273.33

Molecular Weight (Monoisotopic): 273.0129

AlogP: 0.75

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.19

CX Basic pKa:

CX LogP: 0.49

CX LogD: -2.56

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.76

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