SID17411026

ID: ALA1610756

Chembl Id: CHEMBL1610756

Cas Number: 303996-31-8

PubChem CID: 1482352

Max Phase: Preclinical

Molecular Formula: C16H8F6N2O2

Molecular Weight: 374.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1

Standard InChI:  InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-12(16(20,21)22)23-14-10(11)5-6-13(24-14)26-9-3-1-8(25)2-4-9/h1-7,25H

Standard InChI Key:  RQMBVQYGPRMKDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1610756

   4-{[5,7-Bis(trifluoromethyl)[1,8]naphthyridin-2-yl]oxy}benzenol

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

Calculated Properties

Molecular Weight: 374.24

Molecular Weight (Monoisotopic): 374.0490

AlogP: 5.17

#Rotatable Bonds: 2

Polar Surface Area: 55.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.59

CX Basic pKa: ┄

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays