2-(4'-((3-cyclohexyl-2, 4-dioxoimidazolidin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)acetic acid

ID: ALA3739803

Chembl Id: CHEMBL3739803

PubChem CID: 127038374

Max Phase: Preclinical

Molecular Formula: C24H26N2O4

Molecular Weight: 406.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(-c2ccc(CN3CC(=O)N(C4CCCCC4)C3=O)cc2)cc1

Standard InChI:  InChI=1S/C24H26N2O4/c27-22-16-25(24(30)26(22)21-4-2-1-3-5-21)15-18-8-12-20(13-9-18)19-10-6-17(7-11-19)14-23(28)29/h6-13,21H,1-5,14-16H2,(H,28,29)

Standard InChI Key:  FCBNIGYWLCSYNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739803

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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: 406.48

Molecular Weight (Monoisotopic): 406.1893

AlogP: 4.08

#Rotatable Bonds: 6

Polar Surface Area: 77.92

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.65

CX Basic pKa: ┄

CX LogP: 3.81

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: -0.55

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