ID: ALA375556

Max Phase: Preclinical

Molecular Formula: C20H20ClN3

Molecular Weight: 337.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1

Standard InChI:  InChI=1S/C20H20ClN3/c21-17-6-4-15(5-7-17)13-24-11-9-18(14-24)23-20-3-1-2-16-12-22-10-8-19(16)20/h1-8,10,12,18,23H,9,11,13-14H2

Standard InChI Key:  UGWBCYQPCXKMGF-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: 337.85

Molecular Weight (Monoisotopic): 337.1346

AlogP: 4.57

#Rotatable Bonds: 4

Polar Surface Area: 28.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.16

CX LogP: 3.51

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.71

References

1. Iwakubo M, Takami A, Okada Y, Kawata T, Tagami Y, Sato M, Sugiyama T, Fukushima K, Taya S, Amano M, Kaibuchi K, Iijima H..  (2007)  Design and synthesis of rho kinase inhibitors (III).,  15  (2): [PMID:17084087] [10.1016/j.bmc.2006.10.028]

2. Qin J, Lei B, Xi L, Liu H, Yao X..  (2010)  Molecular modeling studies of Rho kinase inhibitors using molecular docking and 3D-QSAR analysis.,  45  (7): [PMID:20347188] [10.1016/j.ejmech.2010.02.059]

Source

Source(1):

• Scientific Literature