ID: ALA2031568

Max Phase: Preclinical

Molecular Formula: C18H16FN3

Molecular Weight: 293.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(c1)-c1cc(C)nn1C(c1ccccc1F)N2

Standard InChI:  InChI=1S/C18H16FN3/c1-11-7-8-16-14(9-11)17-10-12(2)21-22(17)18(20-16)13-5-3-4-6-15(13)19/h3-10,18,20H,1-2H3

Standard InChI Key:  SNMVDGHFHLFIAV-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: 293.35

Molecular Weight (Monoisotopic): 293.1328

AlogP: 4.28

#Rotatable Bonds: 1

Polar Surface Area: 29.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.55

CX Basic pKa: 3.06

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.48

References

1. Nagarajan S, Skoufias DA, Kozielski F, Pae AN..  (2012)  Receptor-ligand interaction-based virtual screening for novel Eg5/kinesin spindle protein inhibitors.,  55  (6): [PMID:22309208] [10.1021/jm201290v]

Source

Source(1):

• Scientific Literature