Details of the Drug

General Information of Drug (ID: DMT5KBF)

Drug Name

ALNESPIRONE

Synonyms

S-20499; Alnespirone; (+)-(S)-N-[4-[(5-Methoxy-3-chromanyl)propylamino]butyl]-1,1-cyclopentanediacetimide; (S)-(+)-8-[4-[N-(5-Methoxy-3,4-dihydro-2H-benzo[b]pyran-3-yl)-N-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

442.6

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H38N2O4
IUPAC Name: 8-[4-[[(3S)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione
Canonical SMILES: CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]3CC4=C(C=CC=C4OC)OC3
InChI: InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3/t20-/m0/s1
InChIKey: DLLULNTXJPATBC-FQEVSTJZSA-N

Cross-matching ID

PubChem CID: 178132
CAS Number: 138298-79-0
TTD ID: D01QKR

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	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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 800001421)
2	Chronic alnespirone-induced desensitization of somatodendritic 5-HT1A autoreceptors in the rat dorsal raphe nucleus. Eur J Pharmacol. 1999 Jan 22;365(2-3):165-73.