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Details

Stereochemistry ABSOLUTE
Molecular Formula C12H16N6O4
Molecular Weight 308.2932
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NECA

SMILES

CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)N=CN=C23

InChI

InChIKey=JADDQZYHOWSFJD-FLNNQWSLSA-N
InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1

HIDE SMILES / InChI

Molecular Formula C12H16N6O4
Molecular Weight 308.2932
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
0.014 µM [Ki]
0.02 µM [Ki]
0.006 µM [Ki]
Substance Class Chemical
Created
by admin
on Fri Dec 15 19:12:29 UTC 2023
Edited
by admin
on Fri Dec 15 19:12:29 UTC 2023
Record UNII
3WC8SJ5ZLJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NECA
Common Name English
Code System Code Type Description
CAS
35920-39-9
Created by admin on Fri Dec 15 19:12:29 UTC 2023 , Edited by admin on Fri Dec 15 19:12:29 UTC 2023
PRIMARY
EPA CompTox
DTXSID801017234
Created by admin on Fri Dec 15 19:12:29 UTC 2023 , Edited by admin on Fri Dec 15 19:12:29 UTC 2023
PRIMARY
PUBCHEM
104795
Created by admin on Fri Dec 15 19:12:29 UTC 2023 , Edited by admin on Fri Dec 15 19:12:29 UTC 2023
PRIMARY
FDA UNII
3WC8SJ5ZLJ
Created by admin on Fri Dec 15 19:12:29 UTC 2023 , Edited by admin on Fri Dec 15 19:12:29 UTC 2023
PRIMARY
Related Record Type Details
LABELED -> NON-LABELED
TARGET -> AGONIST
BINDING
IC50
Related Record Type Details
ACTIVE MOIETY