ID: ALA1803017

Max Phase: Preclinical

Molecular Formula: C14H10F3N3O

Molecular Weight: 293.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)Nc1ccc2c(c1)[nH]c1cc(C(F)(F)F)ccc12

Standard InChI:  InChI=1S/C14H10F3N3O/c15-14(16,17)7-1-3-9-10-4-2-8(19-13(18)21)6-12(10)20-11(9)5-7/h1-6,20H,(H3,18,19,21)

Standard InChI Key:  JWEBYTUDKRLSAX-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: 293.25

Molecular Weight (Monoisotopic): 293.0776

AlogP: 3.83

#Rotatable Bonds: 1

Polar Surface Area: 70.91

Molecular Species: NEUTRAL

HBA: 1

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.29

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -1.24

References

1. Takeuchi T, Oishi S, Watanabe T, Ohno H, Sawada J, Matsuno K, Asai A, Asada N, Kitaura K, Fujii N..  (2011)  Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitors.,  54  (13): [PMID:21599002] [10.1021/jm200448n]

Source

Source(1):

• Scientific Literature