3-(4-((2-benzyl-4-(2-carboxyethyl)phenylcarbamoyl)(4-methylbenzyl)carbamoyl)-2-isobutylphenyl)propanoic acid

ID: ALA3134009

Chembl Id: CHEMBL3134009

PubChem CID: 76314877

Max Phase: Preclinical

Molecular Formula: C39H42N2O6

Molecular Weight: 634.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CN(C(=O)Nc2ccc(CCC(=O)O)cc2Cc2ccccc2)C(=O)c2ccc(CCC(=O)O)c(CC(C)C)c2)cc1

Standard InChI:  InChI=1S/C39H42N2O6/c1-26(2)21-33-24-32(16-15-31(33)17-20-37(44)45)38(46)41(25-30-11-9-27(3)10-12-30)39(47)40-35-18-13-29(14-19-36(42)43)23-34(35)22-28-7-5-4-6-8-28/h4-13,15-16,18,23-24,26H,14,17,19-22,25H2,1-3H3,(H,40,47)(H,42,43)(H,44,45)

Standard InChI Key:  OBHMCYCQVFWKQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134009

   3-[3-Benzyl-4-[[[4-(2-carboxyethyl)-3-(2-methylpropyl)benzoyl]-[(4-methylphenyl)methyl]carbamoyl]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: 634.77

Molecular Weight (Monoisotopic): 634.3043

AlogP: 7.69

#Rotatable Bonds: 14

Polar Surface Area: 124.01

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.91

CX Basic pKa: ┄

CX LogP: 9.13

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -0.30

References

1. Martucci WE, Rodriguez JM, Vargo MA, Marr M, Hamilton AD, Anderson KS..  (2013)  Exploring novel strategies for AIDS protozoal pathogens: α-helix mimetics targeting a key allosteric protein-protein interaction in C. hominis TS-DHFR.,  4  (9): [PMID:24324854] [10.1039/c3md00141e]

Source

Source(1):

• Scientific Literature