ID: ALA1230164

Max Phase: Preclinical

Molecular Formula: C14H7F6N3O

Molecular Weight: 347.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)n[nH]c2[nH]1

Standard InChI:  InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)

Standard InChI Key:  YEINPIKXEQEWSU-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: 347.22

Molecular Weight (Monoisotopic): 347.0493

AlogP: 3.96

#Rotatable Bonds: 1

Polar Surface Area: 61.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.05

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -1.18

References

1. PubChem BioAssay data set, 

2. Lu S, He X, Ni D, Zhang J..  (2019)  Allosteric Modulator Discovery: From Serendipity to Structure-Based Design.,  62  (14): [PMID:30817889] [10.1021/acs.jmedchem.8b01749]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays