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

ID: ALA3220781

Chembl Id: CHEMBL3220781

PubChem CID: 90667328

Max Phase: Preclinical

Molecular Formula: C31H32F3N3O7

Molecular Weight: 615.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H32F3N3O7/c1-30(2,3)44-28(41)18-43-25-17-22(14-10-20(25)11-15-27(39)40)35-26(38)16-19-8-12-21(13-9-19)36-29(42)37-24-7-5-4-6-23(24)31(32,33)34/h4-10,12-14,17H,11,15-16,18H2,1-3H3,(H,35,38)(H,39,40)(H2,36,37,42)

Standard InChI Key:  RMBIAOVMNKCKFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3220781

   3-[2-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]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: 615.61

Molecular Weight (Monoisotopic): 615.2192

AlogP: 6.27

#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: 5.67

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -1.31

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