ID: ALA541136

Max Phase: Preclinical

Molecular Formula: C15H11ClN2O4S

Molecular Weight: 314.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12

Standard InChI:  InChI=1S/C15H10N2O4S.ClH/c16-10-8-6-9(15(20)21)13(19)17-14(8)22-12(10)11(18)7-4-2-1-3-5-7;/h1-6H,16H2,(H,17,19)(H,20,21);1H

Standard InChI Key:  GQWKVVRNJYWTIQ-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: 314.32

Molecular Weight (Monoisotopic): 314.0361

AlogP: 2.10

#Rotatable Bonds: 3

Polar Surface Area: 113.25

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.83

CX Basic pKa:

CX LogP: 2.54

CX LogD: -0.95

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.90

References

1. Mermerian AH, Case A, Stein RL, Cuny GD..  (2007)  Structure-activity relationship, kinetic mechanism, and selectivity for a new class of ubiquitin C-terminal hydrolase-L1 (UCH-L1) inhibitors.,  17  (13): [PMID:17449248] [10.1016/j.bmcl.2007.04.027]

Source

Source(1):

• Scientific Literature