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

ID: ALA3220776

Chembl Id: CHEMBL3220776

PubChem CID: 90667323

Max Phase: Preclinical

Molecular Formula: C35H34ClN3O7

Molecular Weight: 644.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCc3ccc(Cl)cc3)c2)cc1

Standard InChI:  InChI=1S/C35H34ClN3O7/c1-22-4-3-5-23(2)34(22)39-35(44)38-28-13-8-24(9-14-28)18-31(40)37-29-15-16-30(45-21-32(41)42)26(19-29)10-17-33(43)46-20-25-6-11-27(36)12-7-25/h3-9,11-16,19H,10,17-18,20-21H2,1-2H3,(H,37,40)(H,41,42)(H2,38,39,44)

Standard InChI Key:  ZBYVIEFVMHFOCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3220776

   2-[2-[3-[(4-Chlorophenyl)methoxy]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]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: 644.12

Molecular Weight (Monoisotopic): 643.2085

AlogP: 6.92

#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: 3.19

CX Basic pKa: ┄

CX LogP: 7.09

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -1.12

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