3-(3-benzyl-4-(3-(3-benzyl-4-(carboxymethoxy)benzoyl)-3-isobutylureido)phenyl)propanoic acid

ID: ALA3134008

Chembl Id: CHEMBL3134008

PubChem CID: 76325779

Max Phase: Preclinical

Molecular Formula: C37H38N2O7

Molecular Weight: 622.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CN(C(=O)Nc1ccc(CCC(=O)O)cc1Cc1ccccc1)C(=O)c1ccc(OCC(=O)O)c(Cc2ccccc2)c1

Standard InChI:  InChI=1S/C37H38N2O7/c1-25(2)23-39(36(44)29-15-17-33(46-24-35(42)43)31(22-29)21-27-11-7-4-8-12-27)37(45)38-32-16-13-28(14-18-34(40)41)20-30(32)19-26-9-5-3-6-10-26/h3-13,15-17,20,22,25H,14,18-19,21,23-24H2,1-2H3,(H,38,45)(H,40,41)(H,42,43)

Standard InChI Key:  LOXAFWABBGFKKO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134008

   3-[3-Benzyl-4-[[[3-benzyl-4-(carboxymethoxy)benzoyl]-(2-methylpropyl)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: 622.72

Molecular Weight (Monoisotopic): 622.2679

AlogP: 6.68

#Rotatable Bonds: 14

Polar Surface Area: 133.24

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.38

CX Basic pKa: ┄

CX LogP: 7.77

CX LogD: 1.35

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: -0.54

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