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

ID: ALA3819315

Chembl Id: CHEMBL3819315

PubChem CID: 127050298

Max Phase: Preclinical

Molecular Formula: C14H16ClNO2

Molecular Weight: 265.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)N1C(=O)C=C(Cl)C1(O)c1ccccc1

Standard InChI:  InChI=1S/C14H16ClNO2/c1-13(2,3)16-12(17)9-11(15)14(16,18)10-7-5-4-6-8-10/h4-9,18H,1-3H3

Standard InChI Key:  RUQXJZGRIUTVEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3819315

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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: 2.60

#Rotatable Bonds: 1

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: 11.11

CX Basic pKa: ┄

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: 0.19

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