SID17413832

ID: ALA1363851

Chembl Id: CHEMBL1363851

PubChem CID: 1255242

Max Phase: Preclinical

Molecular Formula: C25H26ClN3O4

Molecular Weight: 467.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc(C)c1Cl

Standard InChI:  InChI=1S/C25H26ClN3O4/c1-17-14-21(15-18(2)24(17)26)33-16-23(30)27-19-5-7-20(8-6-19)28-9-11-29(12-10-28)25(31)22-4-3-13-32-22/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,30)

Standard InChI Key:  KSVBHJHFVTUERS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1363851

   2-(4-chloro-3,5-dimethylphenoxy)-N-[4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]acetamide

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: 467.95

Molecular Weight (Monoisotopic): 467.1612

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 75.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.79

CX Basic pKa: 3.02

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays