(4-{[(4-{[(2,6-Dimethylphenyl)carbamoyl]amino}phenyl)acetyl]-amino}-2-{3-oxo-3-[(2-phenylethyl)amino]propyl}phenoxy)aceticacid

ID: ALA3220774

Chembl Id: CHEMBL3220774

PubChem CID: 90667321

Max Phase: Preclinical

Molecular Formula: C36H38N4O6

Molecular Weight: 622.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCc3ccccc3)c2)cc1

Standard InChI:  InChI=1S/C36H38N4O6/c1-24-7-6-8-25(2)35(24)40-36(45)39-29-14-11-27(12-15-29)21-33(42)38-30-16-17-31(46-23-34(43)44)28(22-30)13-18-32(41)37-20-19-26-9-4-3-5-10-26/h3-12,14-17,22H,13,18-21,23H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)(H2,39,40,45)

Standard InChI Key:  WYQUIFJPJGRGPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3220774

   2-[4-[[2-[4-[(2,6-Dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]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: 622.72

Molecular Weight (Monoisotopic): 622.2791

AlogP: 5.88

#Rotatable Bonds: 14

Polar Surface Area: 145.86

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.31

CX Basic pKa: ┄

CX LogP: 6.05

CX LogD: 2.63

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -1.13

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