General Information of the Compound
Compound ID
CP0384542
Compound Name
AMG 517
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Synonyms
AMG 517
AMG-517
BD-0082
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Structure
Formula
C20H13F3N4O2S
Molecular Weight
430.411
Canonical SMILES
CC(=O)Nc1nc2c(Oc3cc(ncn3)-c3ccc(cc3)C(F)(F)F)cccc2s1
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InChI
InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
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InChIKey
YUTIXVXZQIQWGY-UHFFFAOYSA-N
CAS
659730-32-2
Physicochemical Property
logP
5.5228
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 16007367
SID: 24383515
ChEMBL ID
CHEMBL229430
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: PT01914, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT02183, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  3
1
IC50 = 0.62 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.76 nM
   TI
   LI
   LO
   TS
3
IC50 = 1.3 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 20 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.9 nM
Clinical Information about the Compound
Drug 1 ( AMG-517 )
Drug Name AMG-517
Company Amgen
Indication
Chronic pain
Discontinued in Phase 1
Target(s)
Transient receptor potential cation channel V1 (TRPV1)
Blocker