Details of the Drug

General Information of Drug (ID: DMS8JIU)

Drug Name

ADROGOLIDE HYDROCHLORIDE

Synonyms

ABT-431; Adrogolide hydrochloride < USAN; DAS-431; A-93431.1; 9,10-Diacetoxy-2-propyl-4,5,5a(R),6,7,11b(S)-hexahydrobenzo[f]thieno[2,3-c]quinoline hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Cognitive impairment	6D71	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

436

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C22H26ClNO4S
IUPAC Name: [(1S,10R)-4-acetyloxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaen-5-yl] acetate;hydrochloride
Canonical SMILES: CCCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)OC(=O)C)OC(=O)C.Cl
InChI: InChI=1S/C22H25NO4S.ClH/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18;/h8-10,18,22-23H,4-7,11H2,1-3H3;1H/t18-,22+;/m1./s1
InChIKey: NPEZSCRKHFTLPE-MYXGOWFTSA-N

Cross-matching ID

PubChem CID: 6918298
CAS Number: 166591-11-3
TTD ID: D0N5JJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Cognitive impairment

ICD Disease Classification

6D71

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3

Molecular Expression Atlas (MEA)

MEA Detail

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 800006590)
2	Adrogolide HCl (ABT-431; DAS-431), a prodrug of the dopamine D1 receptor agonist, A-86929: preclinical pharmacology and clinical data. CNS Drug Rev. 2001 Fall;7(3):305-16.