(2-[3-(benzyloxy)-3-oxopropyl]-5-{[(4-{[(2,6-dimethylphenyl)carbamoyl]amino}phenyl)acetyl]amino}phenoxy)acetic acid

ID: ALA3220780

Chembl Id: CHEMBL3220780

PubChem CID: 90667327

Max Phase: Preclinical

Molecular Formula: C35H35N3O7

Molecular Weight: 609.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(CCC(=O)OCc3ccccc3)c(OCC(=O)O)c2)cc1

Standard InChI:  InChI=1S/C35H35N3O7/c1-23-7-6-8-24(2)34(23)38-35(43)37-28-15-11-25(12-16-28)19-31(39)36-29-17-13-27(30(20-29)44-22-32(40)41)14-18-33(42)45-21-26-9-4-3-5-10-26/h3-13,15-17,20H,14,18-19,21-22H2,1-2H3,(H,36,39)(H,40,41)(H2,37,38,43)

Standard InChI Key:  MABDMOVVYYRPAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3220780

   2-[5-[[2-[4-[(2,6-Dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid

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: 609.68

Molecular Weight (Monoisotopic): 609.2475

AlogP: 6.27

#Rotatable Bonds: 13

Polar Surface Area: 143.06

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.31

CX Basic pKa: ┄

CX LogP: 6.49

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -1.05

References

1. Gerard E, Meulle A, Feron O, Marchand-Brynaert J.  (2012)  Diaryl ureaLDV peptidomimetics as 41integrin antagonists: synthesis, adhesion inhibition and toxicity evaluation on CCRF-CEM cell line,  3  (2): [10.1039/C1MD00229E]

Source

Source(1):

• Scientific Literature