ID: ALA1224257

Max Phase: Preclinical

Molecular Formula: C28H26Cl2N2O8

Molecular Weight: 589.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O

Standard InChI:  InChI=1S/C28H26Cl2N2O8/c1-37-23-8-3-2-7-21(23)31-26(33)24-25(40-15-39-24)27(34)32-22(28(35)36)13-16-9-11-17(12-10-16)38-14-18-19(29)5-4-6-20(18)30/h2-12,22,24-25H,13-15H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t22-,24+,25+/m0/s1

Standard InChI Key:  HMAGWXRVRVMHGK-ICDZXHCJSA-N

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

Properties

Molecular Weight: 589.43

Molecular Weight (Monoisotopic): 588.1066

AlogP: 4.07

#Rotatable Bonds: 11

Polar Surface Area: 132.42

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.19

CX Basic pKa:

CX LogP: 4.57

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -0.66

References

1. Rehman A, Soni A, Naik K, Nair S, Palle VP, Dastidar S, Ray A, Alam MS, Salman M, Cliffe IA, Sattigeri V..  (2010)  Synthesis and biological activity of N-substituted aminocarbonyl-1,3-dioxolanes as VLA-4 antagonists.,  20  (18): [PMID:20705461] [10.1016/j.bmcl.2010.07.069]

Source

Source(1):

• Scientific Literature