SID14733608

ID: ALA1342451

Chembl Id: CHEMBL1342451

PubChem CID: 2964323

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C20H20N2O3/c1-14(23)16-7-9-18(10-8-16)21-20(25)17-11-19(24)22(13-17)12-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,25)

Standard InChI Key:  XHEPTZZZFBOOGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1342451

   N-(4-acetylphenyl)-1-benzyl-5-oxopyrrolidine-3-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: 336.39

Molecular Weight (Monoisotopic): 336.1474

AlogP: 2.88

#Rotatable Bonds: 5

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.43

CX Basic pKa: ┄

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays