3-[2-(2-tert-butoxy-2-oxoethoxy)-4-{[(4-{[(2,6-dimethylphenyl)carbamoyl]amino}phenyl)acetyl]amino}phenyl]propanoic acid

ID: ALA3220782

Chembl Id: CHEMBL3220782

PubChem CID: 90667329

Max Phase: Preclinical

Molecular Formula: C32H37N3O7

Molecular Weight: 575.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H37N3O7/c1-20-7-6-8-21(2)30(20)35-31(40)34-24-13-9-22(10-14-24)17-27(36)33-25-15-11-23(12-16-28(37)38)26(18-25)41-19-29(39)42-32(3,4)5/h6-11,13-15,18H,12,16-17,19H2,1-5H3,(H,33,36)(H,37,38)(H2,34,35,40)

Standard InChI Key:  XXQNMFCVSMYJQD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3220782

   3-[4-[[2-[4-[(2,6-Dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic 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: 575.66

Molecular Weight (Monoisotopic): 575.2632

AlogP: 5.87

#Rotatable Bonds: 11

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: 3.61

CX Basic pKa: ┄

CX LogP: 5.82

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.14

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