U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C23H21Cl2N7O
Molecular Weight 482.365
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-DESETHYL OTENABANT

SMILES

NC(=O)C1(N)CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(Cl)C=C4)C5=CC=CC=C5Cl

InChI

InChIKey=YBQGLTGAHBCMME-UHFFFAOYSA-N
InChI=1S/C23H21Cl2N7O/c24-14-5-7-15(8-6-14)32-19(16-3-1-2-4-17(16)25)30-18-20(28-13-29-21(18)32)31-11-9-23(27,10-12-31)22(26)33/h1-8,13H,9-12,27H2,(H2,26,33)

HIDE SMILES / InChI

Molecular Formula C23H21Cl2N7O
Molecular Weight 482.365
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 21:55:53 UTC 2023
Edited
by admin
on Thu Jul 06 21:55:53 UTC 2023
Record UNII
SRU4YD01MF
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DESETHYL OTENABANT
Common Name English
CE-156,706
Common Name English
CP-945,598 METABOLITE M1
Common Name English
4-PIPERIDINECARBOXAMIDE, 4-AMINO-1-(8-(2-CHLOROPHENYL)-9-(4-CHLOROPHENYL)-9H-PURIN-6-YL)-
Systematic Name English
4-AMINO-1-(8-(2-CHLOROPHENYL)-9-(4-CHLOROPHENYL)-9H-PURIN-6-YL)-4-PIPERIDINECARBOXAMIDE
Systematic Name English
Code System Code Type Description
CAS
686344-31-0
Created by admin on Thu Jul 06 21:55:53 UTC 2023 , Edited by admin on Thu Jul 06 21:55:53 UTC 2023
PRIMARY
PUBCHEM
10480380
Created by admin on Thu Jul 06 21:55:53 UTC 2023 , Edited by admin on Thu Jul 06 21:55:53 UTC 2023
PRIMARY
FDA UNII
SRU4YD01MF
Created by admin on Thu Jul 06 21:55:53 UTC 2023 , Edited by admin on Thu Jul 06 21:55:53 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
FECAL
PARENT -> METABOLITE
URINE
PARENT -> METABOLITE
MAJOR
PLASMA
Name Property Type Amount Referenced Substance Defining Parameters References
Tmax PHARMACOKINETIC IN HEALTHY HUMAN SUBJECTS

SINGLE DOSE

ORAL ADMINISTRATION

Biological Half-life PHARMACOKINETIC IN HEALTHY HUMAN SUBJECTS

ORAL ADMINISTRATION

SINGLE DOSE