4-chloro-5-hydroxy-1-isobutyl-5-phenyl-1H-pyrrol-2(5H)-one

ID: ALA3818215

Chembl Id: CHEMBL3818215

PubChem CID: 72707158

Max Phase: Preclinical

Molecular Formula: C14H16ClNO2

Molecular Weight: 265.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccccc1

Standard InChI:  InChI=1S/C14H16ClNO2/c1-10(2)9-16-13(17)8-12(15)14(16,18)11-6-4-3-5-7-11/h3-8,10,18H,9H2,1-2H3

Standard InChI Key:  ZHJMELMYXXSCOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3818215

   4-Chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one

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: 265.74

Molecular Weight (Monoisotopic): 265.0870

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.12

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.91

Np Likeness Score: 0.06

References

1. Lattmann E, Russell ST, Schwalbe CH, Shortt A, Balaram PN, Theochari E, Alharbi M, Narayanan R, Lattmann P.  (2016)  Cholecystokinin-1 receptor antagonists: 5-hydroxy-5-aryl-pyrrol-2-ones as anticancer agents,  7  (6): [10.1039/C6MD00052E]

Source

Source(1):

• Scientific Literature