1-([1,1'-biphenyl]-4-ylmethyl)-3-phenylimidazolidine-2,4-dione

ID: ALA3742208

Chembl Id: CHEMBL3742208

PubChem CID: 127041715

Max Phase: Preclinical

Molecular Formula: C22H18N2O2

Molecular Weight: 342.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CN(Cc2ccc(-c3ccccc3)cc2)C(=O)N1c1ccccc1

Standard InChI:  InChI=1S/C22H18N2O2/c25-21-16-23(22(26)24(21)20-9-5-2-6-10-20)15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-14H,15-16H2

Standard InChI Key:  CYWRAMYLPHSXOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3742208

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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: 342.40

Molecular Weight (Monoisotopic): 342.1368

AlogP: 4.32

#Rotatable Bonds: 4

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.94

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.90

References

1. Castagna D, Duffy EL, Semaan D, Young LC, Pritchard JM, Macdonald SJF, Budd DC, Jamieson C, Watson AJB.  (2015)  Identification of a novel class of autotaxin inhibitors through cross-screening,  6  (6): [10.1039/C5MD00081E]

Source

Source(1):

• Scientific Literature