SID17388517

ID: ALA1393911

Chembl Id: CHEMBL1393911

PubChem CID: 999529

Max Phase: Preclinical

Molecular Formula: C26H23ClFN3O2

Molecular Weight: 463.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C26H23ClFN3O2/c1-17-25(18(2)31(30-17)15-20-6-5-7-22(28)14-20)29-26(32)21-12-10-19(11-13-21)16-33-24-9-4-3-8-23(24)27/h3-14H,15-16H2,1-2H3,(H,29,32)

Standard InChI Key:  ZSZNIKJSNBBBEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393911

   4-[(2-chlorophenoxy)methyl]-N-[1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]benzamide

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: 463.94

Molecular Weight (Monoisotopic): 463.1463

AlogP: 6.17

#Rotatable Bonds: 7

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.76

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays