ID: ALA5284291

Max Phase: Preclinical

Molecular Formula: C13H17F2N3O

Molecular Weight: 269.30

Representations

Canonical SMILES:  NC(=O)c1cc(F)c(N[C@H]2CC[C@H](N)CC2)cc1F

Standard InChI:  InChI=1S/C13H17F2N3O/c14-10-6-12(11(15)5-9(10)13(17)19)18-8-3-1-7(16)2-4-8/h5-8,18H,1-4,16H2,(H2,17,19)/t7-,8-

Standard InChI Key:  SFYGSKZPWABCFC-ZKCHVHJHSA-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: 269.30

Molecular Weight (Monoisotopic): 269.1340

AlogP: 1.75

#Rotatable Bonds: 3

Polar Surface Area: 81.14

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.92

CX Basic pKa: 10.45

CX LogP: 0.89

CX LogD: -1.85

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.22

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