(S)-2-ethylbutyl 2-((S)-(((2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate

ID: ALA4873201

PubChem CID: 164620365

Max Phase: Preclinical

Molecular Formula: C27H34FN6O8P

Molecular Weight: 620.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2cc(F)c3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1

Standard InChI:  InChI=1S/C27H34FN6O8P/c1-4-17(5-2)12-39-26(37)16(3)33-43(38,42-18-9-7-6-8-10-18)40-13-20-23(35)24(36)27(14-29,41-20)21-11-19(28)22-25(30)31-15-32-34(21)22/h6-11,15-17,20,23-24,35-36H,4-5,12-13H2,1-3H3,(H,33,38)(H2,30,31,32)/t16-,20+,23+,24+,27-,43-/m0/s1

Standard InChI Key:  USTYACSVOFAJER-VTZOKLJTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873201

   ---

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

Calculated Properties

Molecular Weight: 620.57

Molecular Weight (Monoisotopic): 620.2160

AlogP: 2.45

#Rotatable Bonds: 13

Polar Surface Area: 203.55

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.23

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: 0.02

References

1. Wei D, Hu T, Zhang Y, Zheng W, Xue H, Shen J, Xie Y, Aisa HA..  (2021)  Potency and pharmacokinetics of GS-441524 derivatives against SARS-CoV-2.,  46  [PMID:34450570] [10.1016/j.bmc.2021.116364]

Source

Source(1):

• Scientific Literature