Details of the Drug

General Information of Drug (ID: DMXY5AV)

Drug Name
AH-9700
Synonyms UNII-2NG1J5TE78; 2NG1J5TE78; AH-9700; 337359-08-7; Pyrrolidine, 1-(2-(3,4-dihydro-6,7-dimethyl-2-naphthalenyl)ethyl)-, (2E)-2-butenedioate (1:1)
Indication
Disease Entry ICD 11 Status REF
Pollakiuria MF50.1 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 371.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C22H29NO4
IUPAC Name
(E)-but-2-enedioic acid;1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine
Canonical SMILES
CC1=CC2=C(C=C1C)C=C(CC2)CCN3CCCC3.C(=C/C(=O)O)\\C(=O)O
InChI
InChI=1S/C18H25N.C4H4O4/c1-14-11-17-6-5-16(13-18(17)12-15(14)2)7-10-19-8-3-4-9-19;5-3(6)1-2-4(7)8/h11-13H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
AYOYFVLAAQPHJT-WLHGVMLRSA-N
Cross-matching ID
PubChem CID
9842381
CAS Number
337359-08-7
TTD ID
D0T8BP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor sigma 1 (OPRS1) TT5TPI6 SGMR1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pollakiuria
ICD Disease Classification MF50.1
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor sigma 1 (OPRS1) DTT SIGMAR1 2.77E-06 -0.12 -0.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010610)
2 Pharmacological actions of AH-9700 on micturition reflex in anesthetized rats. Eur J Pharmacol. 2001 Jan 26;412(2):171-9.