General Information of the Compound
Compound ID
CP0571128
Compound Name
Remdesivir
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Synonyms
1809249-37-3
3QKI37EEHE
AKOS032946252
L-Alanine, N-((S)-hydroxyphenoxyp
RWWYLEGWBNMMLJ-YSOARWBDSA-N
Remdesivir
Remdesivir [USAN]
SB19838
SCHEMBL17712225
UNII-3QKI37EEHE
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Structure
Formula
C27H35N6O8P
Molecular Weight
602.585
Canonical SMILES
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)Oc1ccccc1
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InChI
InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1
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InChIKey
RWWYLEGWBNMMLJ-YSOARWBDSA-N
CAS
1809249-37-3
Physicochemical Property
logP
2.31218
Rotatable Bonds
13
Heavy Atom Count
42
Polar Areas
203.55
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
13
Complexity
42

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 121304016
ChEMBL ID
CHEMBL4065616
DrugBank ID
DB14761
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05076, Replicase polyprotein 1ab
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 1190 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 1560 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 3110 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
CC50 > 100000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Remdesivir )
Drug Name Remdesivir
Company Gilead Sciences, Foster City, CA
Indication
Coronavirus Disease 2019 (COVID-19)
Approved
Ebola virus infection
Phase 1
Drug 2 ( Remdesivir )
Drug Name Remdesivir
Company Gilead Sciences, Foster City, CA
Indication
Coronavirus Disease 2019 (COVID-19)
Phase 3
Severe acute respiratory syndrome (SARS)
Investigative
Middle East Respiratory Syndrome (MERS)
Investigative