General Information of the Compound
Compound ID
CP0184267
Compound Name
1-benzofuran-2-ylmethyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
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Synonyms
1-[(E)-[(2E)-2-(carbamimidoylhydrazono)-1-methyl-ethylidene]amino]guanidine
18186-55-5
2-Naphthalencarboxylic acid, 4,4'-methylenebis(3-hydroxy-, compd. with 2,2'-(1-methyl-1, 2-ethanediylidene)bis(hydrazinecarboximideamide) (1:1)
2-Naphthalencarboxylic acid,4'-met
2-Naphthoic acid, 4,4'methylenebis[3-hydroxy-, compd with 1, 1'-[(methylethanediyldene)dinitrilo]diguanidine (1:1)
4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid
CI-1021
Methyl-GAG pamoate
NSC 96016
NSC-96016
NSC96016
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Structure
Formula
C30H29N3O4
Molecular Weight
495.579
Canonical SMILES
C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
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InChI
InChI=1S/C30H29N3O4/c1-20(21-10-4-3-5-11-21)32-28(34)30(2,17-23-18-31-26-14-8-7-13-25(23)26)33-29(35)36-19-24-16-22-12-6-9-15-27(22)37-24/h3-16,18,20,31H,17,19H2,1-2H3,(H,32,34)(H,33,35)/t20-,30+/m0/s1
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InChIKey
IVIQHHCTWSXXCT-WENCNXQZSA-N
Physicochemical Property
logP
6.0191
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
96.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
37

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9805809
SID: 14835417
ChEMBL ID
CHEMBL307488
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01410, Substance-P receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 0.5495 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
2 IC50 = 1.05 nM
3 IC50 = 5.9 nM
Clinical Information about the Compound
Drug 1 ( CI-1021 )
Drug Name CI-1021
Target(s)
Substance-P receptor (TACR1)
 Target Info 
Antagonist