Details of the Drug

General Information of Drug (ID: DMYQDPM)

Drug Name

SB236057

Synonyms

WXAKEEQOWUHGCI-UHFFFAOYSA-N; SB-236057; SB 236057; AC1NSKM0; 180083-49-2; SCHEMBL7831487; GTPL3231; CHEMBL1628625; DTXSID0047321; NCGC00247934-01; L000541; 1'-ethyl-7-({4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}carbonyl)-2,5,6,7-tetrahydrospiro[furo[2,3-f]indole-1,4'-piperidine]; 1'-Ethyl-5-[2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carbonyl]-2,3,6,7-tetrahydrospiro[furo[2,3-f]indole-3,4'-piperidine]; SB 236057; SB 236057-A

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

534.6

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C33H34N4O3
IUPAC Name: (1'-ethylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)-[4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]methanone
Canonical SMILES: CCN1CCC2(CC1)COC3=C2C=C4C(=C3)CCN4C(=O)C5=CC=C(C=C5)C6=C(C=C(C=C6)C7=NN=C(O7)C)C
InChI: InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
InChIKey: WXAKEEQOWUHGCI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5311426
CAS Number: 180083-49-2
TTD ID: D0V9XE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1B receptor (HTR1B)	TTK8CXU	5HT1B_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1B receptor (HTR1B)	DTT	HTR1B	3.68E-03	0.16	0.92

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	SB-236057-A: a selective 5-HT1B receptor inverse agonist. CNS Drug Rev. 2001 Winter;7(4):433-44.
2	SB-236057, a selective 5-HT1B receptor inverse agonist, blocks the 5-HT human terminal autoreceptor. Eur J Pharmacol. 1999 Jun 30;375(1-3):359-65.