3'-Deoxy-3'-fluorothymidine Triphosphate Ammonium

ID: ALA5184644

Chembl Id: CHEMBL5184644

PubChem CID: 168281735

Max Phase: Preclinical

Molecular Formula: C10H28FN6O13P3

Molecular Weight: 484.16

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H16FN2O13P3.4H3N/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18;;;;/h3,6-8H,2,4H2,1H3,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18);4*1H3/t6-,7+,8+;;;;/m0..../s1

Standard InChI Key:  DFERSTZGBUFRJT-ZKRIHRHSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.16

Molecular Weight (Monoisotopic): 483.9849

AlogP: -0.19

#Rotatable Bonds: 8

Polar Surface Area: 223.91

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.90

CX Basic pKa: ┄

CX LogP: -1.20

CX LogD: -8.61

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: 0.86

References

1. Weising S, Weber S, Schols D, Meier C..  (2022)  Triphosphate Prodrugs of the Anti-HIV-Active Compound 3'-Deoxy-3'-fluorothymidine (FLT).,  65  (18.0): [PMID:36099330] [10.1021/acs.jmedchem.2c00665]

Source

Source(1):

• Scientific Literature