ID: ALA1802989

Max Phase: Preclinical

Molecular Formula: C16H11F3N2O

Molecular Weight: 304.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCc2c(ccc3c2[nH]c2cc(C(F)(F)F)ccc23)N1

Standard InChI:  InChI=1S/C16H11F3N2O/c17-16(18,19)8-1-2-9-10-3-5-12-11(4-6-14(22)20-12)15(10)21-13(9)7-8/h1-3,5,7,21H,4,6H2,(H,20,22)

Standard InChI Key:  XUTXQXPLVDDPAF-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: 13.45

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.35

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