ID: ALA4648722

Max Phase: Preclinical

Molecular Formula: C21H27N6O7PS

Molecular Weight: 538.52

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C21H27N6O7PS/c1-12(19(29)32-3)26-35(31,34-13-7-5-4-6-8-13)36-9-14-16(28)21(2,30)20(33-14)27-11-25-15-17(22)23-10-24-18(15)27/h4-8,10-12,14,16,20,28,30H,9H2,1-3H3,(H,26,31)(H2,22,23,24)/t12-,14+,16+,20+,21+,35?/m0/s1

Standard InChI Key:  ZLTWOAOZEXGMBA-XYYBFUOFSA-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: 538.52

Molecular Weight (Monoisotopic): 538.1400

AlogP: 1.49

#Rotatable Bonds: 9

Polar Surface Area: 183.94

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.16

CX Basic pKa: 4.92

CX LogP: 0.21

CX LogD: 0.21

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 0.47

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