SID57258808

ID: ALA1702510

Chembl Id: CHEMBL1702510

PubChem CID: 25162776

Max Phase: Preclinical

Molecular Formula: C23H22Cl2F3N3O3

Molecular Weight: 516.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C23H22Cl2F3N3O3/c1-30(13-20(32)29-17-6-7-19(25)18(12-17)23(26,27)28)21(33)15-8-10-31(11-9-15)22(34)14-2-4-16(24)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,29,32)

Standard InChI Key:  WTESAGMOVONOBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1702510

   1-(4-chlorobenzoyl)-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide

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: 516.35

Molecular Weight (Monoisotopic): 515.0990

AlogP: 4.96

#Rotatable Bonds: 5

Polar Surface Area: 69.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.25

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays