SID17511567

ID: ALA1979455

Chembl Id: CHEMBL1979455

PubChem CID: 135433517

Max Phase: Preclinical

Molecular Formula: C15H11F3N2O2

Molecular Weight: 308.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccccc1O)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C15H11F3N2O2/c16-15(17,18)12-6-3-5-10(8-12)14(22)20-19-9-11-4-1-2-7-13(11)21/h1-9,21H,(H,20,22)/b19-9+

Standard InChI Key:  LHVMJBSFERATBZ-DJKKODMXSA-N

Alternative Forms

1. Parent:

   

   ALA1979455

   ---

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: 308.26

Molecular Weight (Monoisotopic): 308.0773

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 61.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.74

CX Basic pKa: 0.28

CX LogP: 3.54

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays