Details of the Drug

General Information of Drug (ID: DMTLNGV)

Drug Name
Umespirone
Synonyms KC-7218; KC-9172
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 512.6
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H40N4O5
IUPAC Name
3-butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
Canonical SMILES
CCCCN1C(=O)C2C(=O)N(C(=O)C(C1=O)C2(C)C)CCCCN3CCN(CC3)C4=CC=CC=C4OC
InChI
InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3
InChIKey
BXNRTMZZILHVNJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
65902
CAS Number
107736-98-1
TTD ID
D00ZEG

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 Antagonist [2]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Antagonist [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 1.49E-05 -0.22 -0.58
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
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 800000698)
2 The effects of umespirone as a potential anxiolytic and antipsychotic agent. Pharmacol Biochem Behav. 1991 Sep;40(1):89-96.