Details of the Drug

General Information of Drug (ID: DMUK9L4)

Drug Name
CI-1021
Synonyms
Methyl-GAG pamoate; NSC96016; 18186-55-5; NSC 96016; NSC-96016; 2-Naphthalencarboxylic acid, 4,4'-methylenebis(3-hydroxy-, compd. with 2,2'-(1-methyl-1, 2-ethanediylidene)bis(hydrazinecarboximideamide) (1:1); 2-Naphthoic acid, 4,4'methylenebis[3-hydroxy-, compd with 1, 1'-[(methylethanediyldene)dinitrilo]diguanidine (1:1); 1-[(E)-[(2E)-2-(carbamimidoylhydrazono)-1-methyl-ethylidene]amino]guanidine; 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid; 2-Naphthalencarboxylic acid,4'-met
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 495.6
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C30H29N3O4
IUPAC 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
Canonical SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)[C@@](C)(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC5=CC=CC=C5O4
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
InChIKey
IVIQHHCTWSXXCT-WENCNXQZSA-N
Cross-matching ID
PubChem CID
9805809
CAS Number
158991-23-2
TTD ID
D00CQB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Gabapentin and the neurokinin(1) receptor antagonist CI-1021 act synergistically in two rat models of neuropathic pain. J Pharmacol Exp Ther. 2002 Nov;303(2):730-5.