Details of the Drug

General Information of Drug (ID: DM6M9GC)

Drug Name

ZD-3638

Synonyms

ZD-3638; SCHEMBL1152094; CHEMBL264026

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

458.6

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C28H30N2O2S
IUPAC Name: 4-(2-ethylsulfinylpyridin-3-yl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
Canonical SMILES: CCS(=O)C1=C(C=CC=N1)C2(CCN(CC2)CC34CC(C5=CC=CC=C53)C6=CC=CC=C46)O
InChI: InChI=1S/C28H30N2O2S/c1-2-33(32)26-25(12-7-15-29-26)28(31)13-16-30(17-14-28)19-27-18-22(20-8-3-5-10-23(20)27)21-9-4-6-11-24(21)27/h3-12,15,22,31H,2,13-14,16-19H2,1H3
InChIKey: LVMVFEHQMHETDS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Binder	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Binder	[1]
Dopamine D5 receptor (D5R)	TTS2PH3	DRD5_HUMAN	Binder	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Schizophrenia

ICD Disease Classification

6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

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References

1	The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.