SID24821256

ID: ALA1422176

Chembl Id: CHEMBL1422176

Cas Number: 955964-65-5

PubChem CID: 1481827

Max Phase: Preclinical

Molecular Formula: C17H14N2O3

Molecular Weight: 294.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1

Standard InChI:  InChI=1S/C17H14N2O3/c1-22-14-8-6-13(7-9-14)19-11-12(10-18-19)17(21)15-4-2-3-5-16(15)20/h2-11,20H,1H3

Standard InChI Key:  SPMDEJUEPVWRHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1422176

   (2-hydroxyphenyl)[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone

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: 294.31

Molecular Weight (Monoisotopic): 294.1004

AlogP: 2.82

#Rotatable Bonds: 4

Polar Surface Area: 64.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.11

CX Basic pKa: 0.70

CX LogP: 3.71

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -1.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays