2-(4'-(((benzyloxy)carbonyl)(cyclohexyl)amino-[1,1'biphenyl]-4-yl)acetic acid

ID: ALA3739865

Chembl Id: CHEMBL3739865

PubChem CID: 127041685

Max Phase: Preclinical

Molecular Formula: C28H29NO4

Molecular Weight: 443.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C28H29NO4/c30-27(31)19-21-11-13-23(14-12-21)24-15-17-26(18-16-24)29(25-9-5-2-6-10-25)28(32)33-20-22-7-3-1-4-8-22/h1,3-4,7-8,11-18,25H,2,5-6,9-10,19-20H2,(H,30,31)

Standard InChI Key:  QFFQSFMDMMAFKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739865

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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: 443.54

Molecular Weight (Monoisotopic): 443.2097

AlogP: 6.46

#Rotatable Bonds: 7

Polar Surface Area: 66.84

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.50

CX Basic pKa: ┄

CX LogP: 6.50

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -0.58

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