SID17511400

ID: ALA1988042

Chembl Id: CHEMBL1988042

PubChem CID: 135517033

Max Phase: Preclinical

Molecular Formula: C19H13F3N2O2

Molecular Weight: 358.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C19H13F3N2O2/c20-19(21,22)14-6-3-5-13(10-14)18(26)24-23-11-16-15-7-2-1-4-12(15)8-9-17(16)25/h1-11,25H,(H,24,26)/b23-11+

Standard InChI Key:  PRJBGDGFYLVJNS-FOKLQQMPSA-N

Alternative Forms

1. Parent:

   

   ALA1988042

   ---

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: 358.32

Molecular Weight (Monoisotopic): 358.0929

AlogP: 4.33

#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: 8.56

CX Basic pKa: 0.42

CX LogP: 4.53

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays