CI-1015   Click here for help

GtoPdb Ligand ID: 872

Synonyms: CI 1015 | CI1015 | PD 144598
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 103.45
Molecular weight 493.29
XLogP 5.14
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES O=C(NC(C(=O)NC1CCCCC1O)(Cc1c[nH]c2c1cccc2)C)OC12CC3CC(C2)CC(C1)C3
Isomeric SMILES O=C(N[C@@](C(=O)N[C@H]1CCCC[C@@H]1O)(Cc1c[nH]c2c1cccc2)C)OC12CC3CC(C2)CC(C1)C3
InChI InChI=1S/C29H39N3O4/c1-28(26(34)31-24-8-4-5-9-25(24)33,16-21-17-30-23-7-3-2-6-22(21)23)32-27(35)36-29-13-18-10-19(14-29)12-20(11-18)15-29/h2-3,6-7,17-20,24-25,30,33H,4-5,8-16H2,1H3,(H,31,34)(H,32,35)/t18?,19?,20?,24-,25-,28+,29?/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-adamantyl N-[(2R)-1-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
Synonyms Click here for help
CI 1015 | CI1015 | PD 144598
Database Links Click here for help
Specialist databases
GPCRdb Ligand CI-1015
Other databases
CAS Registry No. 156672-01-4 (source: Scifinder)
GtoPdb PubChem SID 135650092
PubChem CID 3074331
Search Google for chemical match using the InChIKey UOFRODPUIMDZTB-HDCXSGMISA-N
Search Google for chemicals with the same backbone UOFRODPUIMDZTB
UniChem Compound Search for chemical match using the InChIKey UOFRODPUIMDZTB-HDCXSGMISA-N
UniChem Connectivity Search for chemical match using the InChIKey UOFRODPUIMDZTB-HDCXSGMISA-N