ID: ALA1224338

Max Phase: Preclinical

Molecular Formula: C24H22Cl2N4O7S

Molecular Weight: 581.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nnc(NC(=O)[C@@H]2OCO[C@H]2C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)s1

Standard InChI:  InChI=1S/C24H22Cl2N4O7S/c1-12-29-30-24(38-12)28-22(32)20-19(36-11-37-20)21(31)27-18(23(33)34)9-13-5-7-14(8-6-13)35-10-15-16(25)3-2-4-17(15)26/h2-8,18-20H,9-11H2,1H3,(H,27,31)(H,33,34)(H,28,30,32)/t18-,19+,20+/m0/s1

Standard InChI Key:  ICFCAIXGDGBDSO-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: 581.43

Molecular Weight (Monoisotopic): 580.0586

AlogP: 3.22

#Rotatable Bonds: 10

Polar Surface Area: 148.97

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.51

CX Basic pKa: 0.02

CX LogP: 3.31

CX LogD: -0.76

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -1.04

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