ID: ALA259724

Max Phase: Preclinical

Molecular Formula: C10H16N2O11P2

Molecular Weight: 402.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

Standard InChI Key:  UJLXYODCHAELLY-XLPZGREQSA-N

Molecule Features

Natural Product: Yes

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: 402.19

Molecular Weight (Monoisotopic): 402.0229

AlogP: -1.28

#Rotatable Bonds: 6

Polar Surface Area: 197.61

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.77

CX Basic pKa:

CX LogP: -1.66

CX LogD: -6.70

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: 1.14

References

1. Hsu CH, Hu R, Dutschman GE, Yang G, Krishnan P, Tanaka H, Baba M, Cheng YC..  (2007)  Comparison of the phosphorylation of 4'-ethynyl 2',3'-dihydro-3'-deoxythymidine with that of other anti-human immunodeficiency virus thymidine analogs.,  51  (5): [PMID:17353236] [10.1128/aac.01432-06]

Source

Source(1):

• Scientific Literature