ID: ALA5273774

Max Phase: Preclinical

Molecular Formula: C17H19BClNO3

Molecular Weight: 331.61

Representations

Canonical SMILES:  CC(C)c1c(Oc2ccc(CN)cc2Cl)ccc2c1B(O)OC2

Standard InChI:  InChI=1S/C17H19BClNO3/c1-10(2)16-15(6-4-12-9-22-18(21)17(12)16)23-14-5-3-11(8-20)7-13(14)19/h3-7,10,21H,8-9,20H2,1-2H3

Standard InChI Key:  ZIIWGJMMDJWIKB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 331.61

Molecular Weight (Monoisotopic): 331.1147

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Feng Y, LoGrasso PV, Defert O, Li R..  (2016)  Rho Kinase (ROCK) Inhibitors and Their Therapeutic Potential.,  59  (6): [PMID:26486225] [10.1021/acs.jmedchem.5b00683]

Source

Source(1):

• Scientific Literature