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
• #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
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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 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

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.