Details of the Drug

General Information of Drug (ID: DMQINWF)

Drug Name
HT-90B
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 384.5
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H32N2O3
IUPAC Name
N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide
Canonical SMILES
CC1=C2C(=CC=C1)OCC(O2)CNCCNC(=O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C23H32N2O3/c1-15-3-2-4-20-21(15)28-19(14-27-20)13-24-5-6-25-22(26)23-10-16-7-17(11-23)9-18(8-16)12-23/h2-4,16-19,24H,5-14H2,1H3,(H,25,26)
InChIKey
QKQSDPQVNKEJPX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9886379
TTD ID
D07RPB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_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 Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
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 800003558)
2 Pharmacological profile of (-)HT-90B, a novel 5-HT1A receptor agonist/5-HT2 receptor antagonist. Prog Neuropsychopharmacol Biol Psychiatry. 1995 Nov;19(7):1201-16.