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

ID: ALA3220779

Chembl Id: CHEMBL3220779

PubChem CID: 90667326

Max Phase: Preclinical

Molecular Formula: C34H30F3N3O7

Molecular Weight: 649.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)COc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ccc1CCC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C34H30F3N3O7/c35-34(36,37)27-8-4-5-9-28(27)40-33(45)39-25-14-10-22(11-15-25)18-30(41)38-26-16-12-24(29(19-26)46-21-31(42)43)13-17-32(44)47-20-23-6-2-1-3-7-23/h1-12,14-16,19H,13,17-18,20-21H2,(H,38,41)(H,42,43)(H2,39,40,45)

Standard InChI Key:  ZTDIJFRWZIOLSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3220779

   2-[2-(3-Oxo-3-phenylmethoxypropyl)-5-[[2-[4-[[2-(trifluoromethyl)phenyl]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: 649.62

Molecular Weight (Monoisotopic): 649.2036

AlogP: 6.67

#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: 6.34

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.12

Np Likeness Score: -1.21

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