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Details

Stereochemistry ACHIRAL
Molecular Formula C28H32N4O2
Molecular Weight 456.5803
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-8-(4-((2-HYDROXYETHYL)AMINO)-1-PIPERIDINYL)-6,6-DIMETHYL-11-OXO-

SMILES

CCc1cc2c(cc1N3CCC(CC3)NCCO)C(C)(C)c4c(c5ccc(cc5[nH]4)C#N)C2=O

InChI

InChIKey=XNKBNGIKXNABDO-UHFFFAOYSA-N
InChI=1S/C28H32N4O2/c1-4-18-14-21-22(15-24(18)32-10-7-19(8-11-32)30-9-12-33)28(2,3)27-25(26(21)34)20-6-5-17(16-29)13-23(20)31-27/h5-6,13-15,19,30-31,33H,4,7-12H2,1-3H3

HIDE SMILES / InChI

Molecular Formula C28H32N4O2
Molecular Weight 456.5803
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 Sat Jun 26 00:03:38 UTC 2021
Edited
by admin
on Sat Jun 26 00:03:38 UTC 2021
Record UNII
6L7WLR552I
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5H-BENZO(B)CARBAZOLE-3-CARBONITRILE, 9-ETHYL-6,11-DIHYDRO-8-(4-((2-HYDROXYETHYL)AMINO)-1-PIPERIDINYL)-6,6-DIMETHYL-11-OXO-
Systematic Name English
9-ETHYL-6,11-DIHYDRO-8-(4-((2-HYDROXYETHYL)AMINO)-1-PIPERIDINYL)-6,6-DIMETHYL-11-OXO-5H-BENZO(B)CARBAZOLE-3-CARBONITRILE
Systematic Name English
ALCETINIB METABOLITE M4
Common Name English
Code System Code Type Description
PUBCHEM
66835300
Created by admin on Sat Jun 26 00:03:38 UTC 2021 , Edited by admin on Sat Jun 26 00:03:38 UTC 2021
PRIMARY
FDA UNII
6L7WLR552I
Created by admin on Sat Jun 26 00:03:38 UTC 2021 , Edited by admin on Sat Jun 26 00:03:38 UTC 2021
PRIMARY
CAS
1256585-04-2
Created by admin on Sat Jun 26 00:03:38 UTC 2021 , Edited by admin on Sat Jun 26 00:03:38 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50
TARGET -> INHIBITOR
IC50
BINDER->LIGAND
BINDING
TRANSPORTER -> SUBSTRATE
Related Record Type Details
PARENT -> METABOLITE ACTIVE
MAJOR
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC
Volume of Distribution PHARMACOKINETIC