ID: ALA3578050

Max Phase: Preclinical

Molecular Formula: C22H23N3O6

Molecular Weight: 425.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc(C(=O)N[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)ccc2c1

Standard InChI:  InChI=1S/C22H23N3O6/c1-12-10-25(22(29)24-20(12)27)19-9-17(18(11-26)31-19)23-21(28)15-4-3-14-8-16(30-2)6-5-13(14)7-15/h3-8,10,17-19,26H,9,11H2,1-2H3,(H,23,28)(H,24,27,29)/t17-,18+,19+/m0/s1

Standard InChI Key:  FJDJXRYOJFDRHT-IPMKNSEASA-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: 425.44

Molecular Weight (Monoisotopic): 425.1587

AlogP: 1.09

#Rotatable Bonds: 5

Polar Surface Area: 122.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: 0.01

References

1. Vernekar SK, Qiu L, Zhang J, Kankanala J, Li H, Geraghty RJ, Wang Z..  (2015)  5'-Silylated 3'-1,2,3-triazolyl Thymidine Analogues as Inhibitors of West Nile Virus and Dengue Virus.,  58  (9): [PMID:25909386] [10.1021/acs.jmedchem.5b00327]

Source

Source(1):

• Scientific Literature