ID: ALA1224259

Max Phase: Preclinical

Molecular Formula: C28H23Cl2F3N2O7

Molecular Weight: 627.40

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)Nc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C28H23Cl2F3N2O7/c29-19-5-3-6-20(30)17(19)13-40-16-10-8-15(9-11-16)12-22(27(38)39)35-26(37)24-23(41-14-42-24)25(36)34-21-7-2-1-4-18(21)28(31,32)33/h1-11,22-24H,12-14H2,(H,34,36)(H,35,37)(H,38,39)/t22-,23+,24+/m0/s1

Standard InChI Key:  ZPNLLELWSXAWRB-RBZQAINGSA-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: 627.40

Molecular Weight (Monoisotopic): 626.0834

AlogP: 5.08

#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: 3.19

CX Basic pKa:

CX LogP: 5.60

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -0.84

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