Details of the Drug

General Information of Drug (ID: DMH7IPW)

• Drug Name: Sarizotan
• Synonyms: Sarizotan [INN]; EMD 128130; N-((3,4-Dihydro-2H-1-benzopyran-2-yl)methyl)-5-(4-fluorophenyl)-3-pyridinemethanamine; (-)-3-((((R)-2-Chromanylmethyl)amino)methyl)-5-(p-fluorophenyl)pyridine; 1-(3,4-dihydro-2H-chromen-2-yl)-N-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine

Indication

Disease Entry	ICD 11	Status	REF
Rett syndrome	LD90.4	Phase 2/3	[1]
Parkinson disease	8A00.0	Discontinued in Phase 2	[2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 348.4
  Topological Polar Surface Area (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C22H21FN2O
  IUPAC Name: 1-[(2R)-3,4-dihydro-2H-chromen-2-yl]-N-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine
  Canonical SMILES: C1CC2=CC=CC=C2O[C@H]1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F
  InChI: InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1
  InChIKey: HKFMQJUJWSFOLY-OAQYLSRUSA-N
• Cross-matching ID:
  PubChem CID: 6918388
  CAS Number: 351862-32-3
  DrugBank ID: DB06454
  TTD ID: D0W5EH
  INTEDE ID: DR1872

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	Modulator	[3]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Modulator	[3]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[4]
Cytochrome P450 2C9 (CYP2C9)	DE5IED8	CP2C9_HUMAN	Substrate	[4]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[4]
Cytochrome P450 2C8 (CYP2C8)	DES5XRU	CP2C8_HUMAN	Substrate	[4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Rett syndrome
• ICD Disease Classification: LD90.4

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
Cytochrome P450 2C8 (CYP2C8)	DME	CYP2C8	1.82E-04	-1.35E-01	-5.84E-01
Cytochrome P450 1A2 (CYP1A2)	DME	CYP1A2	7.36E-01	1.62E-02	1.08E-01
Cytochrome P450 2C9 (CYP2C9)	DME	CYP2C9	1.90E-01	-9.81E-03	-5.96E-02
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	1.04E-02	6.29E-02	3.54E-01

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