SID4249048

ID: ALA1329725

Chembl Id: CHEMBL1329725

PubChem CID: 3243052

Max Phase: Preclinical

Molecular Formula: C27H34N4O3

Molecular Weight: 462.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2noc(CCC(=O)NCCCN3CCC(Cc4ccccc4)CC3)n2)cc1

Standard InChI:  InChI=1S/C27H34N4O3/c1-33-24-10-8-23(9-11-24)27-29-26(34-30-27)13-12-25(32)28-16-5-17-31-18-14-22(15-19-31)20-21-6-3-2-4-7-21/h2-4,6-11,22H,5,12-20H2,1H3,(H,28,32)

Standard InChI Key:  AIGJFBQCWIZVEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1329725

   N-[3-(4-benzylpiperidin-1-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

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: 462.59

Molecular Weight (Monoisotopic): 462.2631

AlogP: 4.14

#Rotatable Bonds: 11

Polar Surface Area: 80.49

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 4.15

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays