ID: ALA2332071

Max Phase: Preclinical

Molecular Formula: C24H29N5O3

Molecular Weight: 435.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1

Standard InChI:  InChI=1S/C24H29N5O3/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30)

Standard InChI Key:  GQMCGRYPKMDMGV-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: 435.53

Molecular Weight (Monoisotopic): 435.2270

AlogP: 3.45

#Rotatable Bonds: 8

Polar Surface Area: 82.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.18

CX Basic pKa: 6.20

CX LogP: 2.64

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -2.03

References

1. Yin Y, Lin L, Ruiz C, Khan S, Cameron MD, Grant W, Pocas J, Eid N, Park H, Schröter T, Lograsso PV, Feng Y..  (2013)  Synthesis and biological evaluation of urea derivatives as highly potent and selective rho kinase inhibitors.,  56  (9): [PMID:23570561] [10.1021/jm400062r]

2. Mei D, Yin Y, Wu F, Cui J, Zhou H, Sun G, Jiang Y, Feng Y..  (2015)  Discovery of potent and selective urea-based ROCK inhibitors: Exploring the inhibitor's potency and ROCK2/PKA selectivity by 3D-QSAR, molecular docking and molecular dynamics simulations.,  23  (10): [PMID:25882521] [10.1016/j.bmc.2015.03.047]

Source

Source(1):

• Scientific Literature