ID: ALA4643305

Max Phase: Preclinical

Molecular Formula: C21H28N7O7P

Molecular Weight: 521.47

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](C)NP(=O)(NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1

Standard InChI:  InChI=1S/C21H28N7O7P/c1-12(19(30)33-3)27-36(32,35-13-7-5-4-6-8-13)26-9-14-16(29)21(2,31)20(34-14)28-11-25-15-17(22)23-10-24-18(15)28/h4-8,10-12,14,16,20,29,31H,9H2,1-3H3,(H2,22,23,24)(H2,26,27,32)/t12-,14+,16+,20+,21+,36?/m0/s1

Standard InChI Key:  RPXSLSGSUOXTIA-ZBJOKRQFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 521.47

Molecular Weight (Monoisotopic): 521.1788

AlogP: 0.35

#Rotatable Bonds: 9

Polar Surface Area: 195.97

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.22

CX Basic pKa: 4.92

CX LogP: -0.79

CX LogD: -0.79

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: 0.53

References

1. Procházková E, Hřebabecký H, Dejmek M, Šála M, Šmídková M, Tloušťová E, Zborníková E, Eyer L, Růžek D, Nencka R..  (2020)  Could 5'-N and S ProTide analogues work as prodrugs of antiviral agents?,  30  (4): [PMID:31882298] [10.1016/j.bmcl.2019.126897]

Source

Source(1):

• Scientific Literature