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

ID: ALA3818718

Chembl Id: CHEMBL3818718

PubChem CID: 89913313

Max Phase: Preclinical

Molecular Formula: C14H15Cl2NO2

Molecular Weight: 300.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C14H15Cl2NO2/c1-9(2)8-17-13(18)7-12(16)14(17,19)10-3-5-11(15)6-4-10/h3-7,9,19H,8H2,1-2H3

Standard InChI Key:  WPYMWXDQFWEQDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3818718

   4-Chloro-5-(4-chlorophenyl)-5-hydroxy-1-(2-methylpropyl)pyrrol-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: 300.18

Molecular Weight (Monoisotopic): 299.0480

AlogP: 3.11

#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: 11.09

CX Basic pKa: ┄

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -0.11

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