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

ID: ALA3220778

Chembl Id: CHEMBL3220778

PubChem CID: 90667325

Max Phase: Preclinical

Molecular Formula: C26H27N3O5

Molecular Weight: 461.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H27N3O5/c1-16-4-3-5-17(2)25(16)29-26(34)28-20-10-6-18(7-11-20)14-23(31)27-21-12-8-19(22(30)15-21)9-13-24(32)33/h3-8,10-12,15,30H,9,13-14H2,1-2H3,(H,27,31)(H,32,33)(H2,28,29,34)

Standard InChI Key:  XUBULSKVMBGTFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3220778

   3-[4-[[2-[4-[(2,6-Dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-hydroxyphenyl]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: 461.52

Molecular Weight (Monoisotopic): 461.1951

AlogP: 4.85

#Rotatable Bonds: 8

Polar Surface Area: 127.76

Molecular Species: ACID

HBA: 4

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.78

CX Basic pKa: ┄

CX LogP: 5.00

CX LogD: 1.72

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.96

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