ID: ALA3586476

Max Phase: Preclinical

Molecular Formula: C13H17NO4S2

Molecular Weight: 315.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O

Standard InChI:  InChI=1S/C13H17NO4S2/c1-8(2)12(13(18)20-7-11(16)17)14-10(15)6-9-4-3-5-19-9/h3-5,8,12H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1

Standard InChI Key:  LEFKJZFEUFCKPD-LBPRGKRZSA-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: 315.42

Molecular Weight (Monoisotopic): 315.0599

AlogP: 1.78

#Rotatable Bonds: 7

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: 4.47

CX Basic pKa:

CX LogP: 1.94

CX LogD: -0.89

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.36

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