ID: ALA3218005

Max Phase: Preclinical

Molecular Formula: C16H14N4OS

Molecular Weight: 310.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccccc1)Nc1nc(-c2ccncc2)cs1

Standard InChI:  InChI=1S/C16H14N4OS/c21-15(18-10-12-4-2-1-3-5-12)20-16-19-14(11-22-16)13-6-8-17-9-7-13/h1-9,11H,10H2,(H2,18,19,20,21)

Standard InChI Key:  VOAQKUJLXWZMLR-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: 310.38

Molecular Weight (Monoisotopic): 310.0888

AlogP: 3.53

#Rotatable Bonds: 4

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.82

CX Basic pKa: 3.90

CX LogP: 2.98

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -2.23

References

1. Pireddu R, Forinash KD, Sun NN, Martin MP, Sung SS, Alexander B, Zhu JY, Guida WC, Schönbrunn E, Sebti SM, Lawrence NJ..  (2012)  Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2).,  3  (6): [PMID:23275831] [10.1039/c2md00320a]

2.  (2015)  Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinase (ROCK) and methods of use, 

Source

Source(2):

• Scientific Literature
• BindingDB Database