3-(3-(carbamoyl)benzamido)-3-phenylpropanoic acid

ID: ALA220128

Chembl Id: CHEMBL220128

PubChem CID: 44418281

Max Phase: Preclinical

Molecular Formula: C26H25N3O4

Molecular Weight: 443.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC(NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1

Standard InChI:  InChI=1S/C26H25N3O4/c30-24(31)15-23(18-5-2-1-3-6-18)29-26(33)20-8-4-7-19(13-20)25(32)28-22-10-9-17-11-12-27-16-21(17)14-22/h1-10,13-14,23,27H,11-12,15-16H2,(H,28,32)(H,29,33)(H,30,31)

Standard InChI Key:  OCNALRIBAIFGLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA220128

   3-(3-(Carbamoyl)benzamido)-3-phenylpropanoic 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: 443.50

Molecular Weight (Monoisotopic): 443.1845

AlogP: 3.53

#Rotatable Bonds: 7

Polar Surface Area: 107.53

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.53

CX Basic pKa: 8.62

CX LogP: 0.76

CX LogD: 0.74

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.77

References

1. Malovichko OL, Petrus AS, Krysko AA, Kabanova TA, Andronati SA, Karaseva TL, Kiriyak AV..  (2006)  Derivatives of 7-amino-1,2,3,4-tetrahydroisoquinoline and isophthalic acids as novel fibrinogen receptor antagonists.,  16  (20): [PMID:16919941] [10.1016/j.bmcl.2006.07.090]

2. Krysko AA, Krysko OL, Kabanova TA, Andronati SA, Kabanov VM..  (2010)  Derivatives of tetrahydroisoquinoline: synthesis and initial evaluation of novel non-peptide antagonists of the alpha(IIb)beta(3)-integrin.,  20  (15): [PMID:20598885] [10.1016/j.bmcl.2010.06.051]

Source

Source(1):

• Scientific Literature