SID49723566

ID: ALA1309252

Chembl Id: CHEMBL1309252

PubChem CID: 24792012

Max Phase: Preclinical

Molecular Formula: C25H29ClN4O

Molecular Weight: 436.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1

Standard InChI:  InChI=1S/C25H29ClN4O/c1-3-30-17-22(18(2)28-30)16-29-12-10-19(11-13-29)25(31)27-24-9-5-7-21(15-24)20-6-4-8-23(26)14-20/h4-9,14-15,17,19H,3,10-13,16H2,1-2H3,(H,27,31)

Standard InChI Key:  FNZIQFHZOIRQGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1309252

   N-[3-(3-chlorophenyl)phenyl]-1-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]isonipecotamide

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: 436.99

Molecular Weight (Monoisotopic): 436.2030

AlogP: 5.38

#Rotatable Bonds: 6

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.89

CX Basic pKa: 7.94

CX LogP: 4.59

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays