ID: ALA1224337

Max Phase: Preclinical

Molecular Formula: C24H21Cl2N3O7S

Molecular Weight: 566.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1nccs1

Standard InChI:  InChI=1S/C24H21Cl2N3O7S/c25-16-2-1-3-17(26)15(16)11-34-14-6-4-13(5-7-14)10-18(23(32)33)28-21(30)19-20(36-12-35-19)22(31)29-24-27-8-9-37-24/h1-9,18-20H,10-12H2,(H,28,30)(H,32,33)(H,27,29,31)/t18-,19+,20+/m0/s1

Standard InChI Key:  OLNROGQGRXSEDN-XUVXKRRUSA-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: 566.42

Molecular Weight (Monoisotopic): 565.0477

AlogP: 3.52

#Rotatable Bonds: 10

Polar Surface Area: 136.08

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 4.07

CX LogD: 0.54

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.94

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