ID: ALA1224418

Max Phase: Preclinical

Molecular Formula: C27H22Cl4N2O7

Molecular Weight: 628.29

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)Nc1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C27H22Cl4N2O7/c28-17-3-1-4-18(29)16(17)12-38-15-9-7-14(8-10-15)11-21(27(36)37)32-25(34)23-24(40-13-39-23)26(35)33-22-19(30)5-2-6-20(22)31/h1-10,21,23-24H,11-13H2,(H,32,34)(H,33,35)(H,36,37)/t21-,23+,24+/m0/s1

Standard InChI Key:  VBQLKAJJKQAJIM-QPTUXGOLSA-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: 628.29

Molecular Weight (Monoisotopic): 626.0181

AlogP: 5.37

#Rotatable Bonds: 10

Polar Surface Area: 123.19

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.13

CX Basic pKa:

CX LogP: 5.93

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.53

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