ID: ALA1224258

Max Phase: Preclinical

Molecular Formula: C27H24Cl2N2O7

Molecular Weight: 559.40

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)Nc1ccccc1

Standard InChI:  InChI=1S/C27H24Cl2N2O7/c28-20-7-4-8-21(29)19(20)14-36-18-11-9-16(10-12-18)13-22(27(34)35)31-26(33)24-23(37-15-38-24)25(32)30-17-5-2-1-3-6-17/h1-12,22-24H,13-15H2,(H,30,32)(H,31,33)(H,34,35)/t22-,23+,24+/m0/s1

Standard InChI Key:  SZOWGISRGUDCPN-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: 559.40

Molecular Weight (Monoisotopic): 558.0961

AlogP: 4.06

#Rotatable Bonds: 10

Polar Surface Area: 123.19

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.27

CX Basic pKa:

CX LogP: 4.73

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -0.63

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