ID: ALA3578054

Max Phase: Preclinical

Molecular Formula: C30H29N3O5

Molecular Weight: 511.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](NC(=O)C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C30H29N3O5/c1-20-18-33(29(37)32-27(20)35)26-17-24(25(19-34)38-26)31-28(36)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,34H,17,19H2,1H3,(H,31,36)(H,32,35,37)/t24-,25+,26+/m0/s1

Standard InChI Key:  BVMOLWGHUPAYEJ-JIMJEQGWSA-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: 511.58

Molecular Weight (Monoisotopic): 511.2107

AlogP: 2.64

#Rotatable Bonds: 7

Polar Surface Area: 113.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: 0.16

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