ID: ALA4083322

Max Phase: Preclinical

Molecular Formula: C26H36FN4O9P

Molecular Weight: 598.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c(=O)n1

Standard InChI:  InChI=1S/C26H36FN4O9P/c1-6-10-21(32)28-20-13-14-31(25(35)29-20)24-26(5,27)22(33)19(39-24)15-37-41(36,40-18-11-8-7-9-12-18)30-17(4)23(34)38-16(2)3/h7-9,11-14,16-17,19,22,24,33H,6,10,15H2,1-5H3,(H,30,36)(H,28,29,32,35)/t17-,19+,22+,24+,26+,41-/m0/s1

Standard InChI Key:  JBZNUSDZMYOPGK-FVXPEPLUSA-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: 598.56

Molecular Weight (Monoisotopic): 598.2204

AlogP: 3.10

#Rotatable Bonds: 13

Polar Surface Area: 167.31

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.20

CX Basic pKa:

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.13

References

1. Zhen L, Dai L, Wen X, Yao L, Jin X, Yang XW, Zhao W, Yu SQ, Yuan H, Wang G, Sun H..  (2017)  Discovery of Novel Nucleotide Prodrugs with Improved Potency Against HCV Variants Carrying NS5B S282T Mutation.,  60  (14): [PMID:28650160] [10.1021/acs.jmedchem.7b00262]

Source

Source(1):

• Scientific Literature