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Details

Stereochemistry RACEMIC
Molecular Formula C35H42N7O4
Molecular Weight 624.7525
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 1
Stereo Comments Assumed racemic

SHOW SMILES / InChI
Structure of IKT-001PRO CATION

SMILES

CCC(C)OC(=O)OC[N+]1(C)CCN(CC2=CC=C(C=C2)C(=O)NC3=CC=C(C)C(NC4=NC=CC(=N4)C5=CC=CN=C5)=C3)CC1

InChI

InChIKey=LDGNUHRHJMYMRG-UHFFFAOYSA-O
InChI=1S/C35H41N7O4/c1-5-26(3)46-35(44)45-24-42(4)19-17-41(18-20-42)23-27-9-11-28(12-10-27)33(43)38-30-13-8-25(2)32(21-30)40-34-37-16-14-31(39-34)29-7-6-15-36-22-29/h6-16,21-22,26H,5,17-20,23-24H2,1-4H3,(H-,37,38,39,40,43)/p+1

HIDE SMILES / InChI

Molecular Formula C35H42N7O4
Molecular Weight 624.7525
Charge 1
Count
Stereochemistry RACEMIC
Additional Stereochemistry
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 06:36:18 UTC 2019
Edited
by admin
on Tue Oct 22 06:36:18 UTC 2019
Record UNII
PQ7XM37MVW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
IKT-001PRO CATION
Code English
1-SEC-BUTOXYCARBONYLOXYMETHYL-1-METHYL-4-(4-(4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYLCARBAMOYL)-BENZYL)-PIPERAZIN-1-IUM
Systematic Name English
PIPERAZINIUM, 1-METHYL-1-(((((1RS)-1-METHYLPROPOXY)CARBONYL)OXY)METHYL)-4-((4-(((4-METHYL-3-((4-(3-PYRIDINYL)-2-PYRIMIDINYL)AMINO)PHENYL)AMINO)CARBONYL)PHENYL)METHYL)-
Systematic Name English
Related Record Type Details
IONIC MOIETY
SALT/SOLVATE -> PARENT
Related Record Type Details
METABOLITE ACTIVE -> PRODRUG