ID: ALA1097872

Max Phase: Preclinical

Molecular Formula: C16H13FN2O

Molecular Weight: 268.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(-c3ccc(F)cc3)n[nH]2)cc1

Standard InChI:  InChI=1S/C16H13FN2O/c1-20-14-8-4-12(5-9-14)16-10-15(18-19-16)11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)

Standard InChI Key:  LZTULHXQCCNOBQ-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: 268.29

Molecular Weight (Monoisotopic): 268.1012

AlogP: 3.89

#Rotatable Bonds: 3

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.93

CX Basic pKa: 2.60

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.58

References

1. Shaw AY, Liau HH, Lu PJ, Yang CN, Lee CH, Chen JY, Xu Z, Flynn G..  (2010)  3,5-Diaryl-1H-pyrazole as a molecular scaffold for the synthesis of apoptosis-inducing agents.,  18  (9): [PMID:20381360] [10.1016/j.bmc.2010.03.016]

Source

Source(1):

• Scientific Literature