ID: ALA1802990

Max Phase: Preclinical

Molecular Formula: C16H11F3N2O

Molecular Weight: 304.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCc2cc3c(cc2N1)[nH]c1cc(C(F)(F)F)ccc13

Standard InChI:  InChI=1S/C16H11F3N2O/c17-16(18,19)9-2-3-10-11-5-8-1-4-15(22)21-12(8)7-14(11)20-13(10)6-9/h2-3,5-7,20H,1,4H2,(H,21,22)

Standard InChI Key:  YAHGCGBWWTVTTL-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: 304.27

Molecular Weight (Monoisotopic): 304.0823

AlogP: 4.22

#Rotatable Bonds: 0

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.47

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.50

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