ID: ALA239398

Max Phase: Preclinical

Molecular Formula: C17H19N3O3S2

Molecular Weight: 377.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)Nc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1

Standard InChI:  InChI=1S/C17H19N3O3S2/c1-3-25(22,23)19-14-7-4-6-13(10-14)15-11-16(17-8-5-9-24-17)20(18-15)12(2)21/h4-10,16,19H,3,11H2,1-2H3

Standard InChI Key:  JFRGBKICOCYMMS-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: 377.49

Molecular Weight (Monoisotopic): 377.0868

AlogP: 3.21

#Rotatable Bonds: 5

Polar Surface Area: 78.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.76

CX Basic pKa: 0.88

CX LogP: 1.70

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -2.35

References

1. Hirayama K, Aoki S, Nishikawa K, Matsumoto T, Wada K..  (2007)  Identification of novel chemical inhibitors for ubiquitin C-terminal hydrolase-L3 by virtual screening.,  15  (21): [PMID:17761421] [10.1016/j.bmc.2007.07.016]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays