ID: ALA3586477

Max Phase: Preclinical

Molecular Formula: C14H19NO4S2

Molecular Weight: 329.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H19NO4S2/c1-9(2)6-11(14(19)21-8-13(17)18)15-12(16)7-10-4-3-5-20-10/h3-5,9,11H,6-8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1

Standard InChI Key:  ZOHLMJUQNWLYCR-NSHDSACASA-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: 329.44

Molecular Weight (Monoisotopic): 329.0756

AlogP: 2.17

#Rotatable Bonds: 8

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: 4.54

CX Basic pKa:

CX LogP: 2.31

CX LogD: -0.47

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.12

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