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

Details

Stereochemistry ABSOLUTE
Molecular Formula C49H49N7O9
Molecular Weight 879.9567
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of LOCNARTECAN

SMILES

CCc1c2cc(ccc2nc-3c1Cn4c3cc5c(COC(=O)[C@@]5(CC)O)c4=O)OC(=O)N6CCC(CCn7ccc8cc(ccc87)-n9c(-c%10cc(C(C)C)c(cc%10O)O)nnc9O)CC6

InChI

InChIKey=QTPZAEAYDWMVJO-GGCSAXROSA-N
InChI=1S/C49H49N7O9/c1-5-31-33-20-30(8-9-38(33)50-43-35(31)24-55-40(43)22-37-36(45(55)59)25-64-46(60)49(37,63)6-2)65-48(62)54-16-12-27(13-17-54)11-15-53-18-14-28-19-29(7-10-39(28)53)56-44(51-52-47(56)61)34-21-32(26(3)4)41(57)23-42(34)58/h7-10,14,18-23,26-27,57-58,63H,5-6,11-13,15-17,24-25H2,1-4H3,(H,52,61)/t49-/m0/s1

HIDE SMILES / InChI

Molecular Formula C49H49N7O9
Molecular Weight 879.9567
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 04:40:44 UTC 2021
Edited
by admin
on Sat Jun 26 04:40:44 UTC 2021
Record UNII
56DL1J49LR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
LOCNARTECAN
INN  
Official Name English
HSP90-TARGETED SN-38 CONJUGATE PEN-866
Common Name English
LOCNARTECAN [INN]
Common Name English
1-PIPERIDINECARBOXYLIC ACID, 4-(2-(5-(3-(2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL)-1,5-DIHYDRO-5-OXO-4H-1,2,4-TRIAZOL-4-YL)-1H-INDOL-1-YL)ETHYL)-, (4S)-4,11-DIETHYL-3,4,12,14-TETRAHYDRO-4-HYDROXY-3,14-DIOXO-1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLIN-9-YL
Systematic Name English
STA 12-8666
Code English
(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLIN9-YL 4-(2-(5-(3-(2,4-DIHYDROXY-5-(PROPAN-2-YL)PHENYL)-5-OXO-1,5-DIHYDRO-4H-1,2,4-TRIAZOL-4-YL)-1H-INDOL-1-YL)ETHYL)PIPERIDINE-1-CARBOXYLATE
Systematic Name English
PEN-866
Code English
HDC SN-38
Code English
SDC-TRAP 0063
Code English
Classification Tree Code System Code
NCI_THESAURUS C1904
Created by admin on Sat Jun 26 04:40:44 UTC 2021 , Edited by admin on Sat Jun 26 04:40:44 UTC 2021
FDA ORPHAN DRUG 694919
Created by admin on Sat Jun 26 04:40:44 UTC 2021 , Edited by admin on Sat Jun 26 04:40:44 UTC 2021
FDA ORPHAN DRUG 713419
Created by admin on Sat Jun 26 04:40:44 UTC 2021 , Edited by admin on Sat Jun 26 04:40:44 UTC 2021
Code System Code Type Description
NCI_THESAURUS
C151953
Created by admin on Sat Jun 26 04:40:44 UTC 2021 , Edited by admin on Sat Jun 26 04:40:44 UTC 2021
PRIMARY
CAS
1472614-83-7
Created by admin on Sat Jun 26 04:40:44 UTC 2021 , Edited by admin on Sat Jun 26 04:40:44 UTC 2021
PRIMARY
INN
11589
Created by admin on Sat Jun 26 04:40:44 UTC 2021 , Edited by admin on Sat Jun 26 04:40:44 UTC 2021
PRIMARY INN
FDA UNII
56DL1J49LR
Created by admin on Sat Jun 26 04:40:44 UTC 2021 , Edited by admin on Sat Jun 26 04:40:44 UTC 2021
PRIMARY
PUBCHEM
135564925
Created by admin on Sat Jun 26 04:40:44 UTC 2021 , Edited by admin on Sat Jun 26 04:40:44 UTC 2021
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
TARGET->LIGAND
TARGET -> INHIBITOR
Related Record Type Details
METABOLITE ACTIVE -> PRODRUG
Related Record Type Details
ACTIVE MOIETY