Details of the Drug

General Information of Drug (ID: DMYALON)

Drug Name

(2S)-1-(6-methoxy-1H-indazol-1-yl)propan-2-amine

Synonyms

(S)-2-(6-methoxyindazol-1-yl)-1-methylethylamine

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

205.26

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H15N3O
IUPAC Name: (2S)-1-(6-methoxyindazol-1-yl)propan-2-amine
Canonical SMILES: C[C@@H](CN1C2=C(C=CC(=C2)OC)C=N1)N
InChI: InChI=1S/C11H15N3O/c1-8(12)7-14-11-5-10(15-2)4-3-9(11)6-13-14/h3-6,8H,7,12H2,1-2H3/t8-/m0/s1
InChIKey: WSEWULCWBQDNEH-QMMMGPOBSA-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	Inhibitor	[2]
5-HT 2B receptor (HTR2B)	TT0K1SC	5HT2B_HUMAN	Inhibitor	[2]
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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 2C receptor (HTR2C)	DTT	HTR2C	1.02E-02	-0.45	-0.37
5-HT 2C receptor (HTR2C)	DTT	HTR2C	2.27E-01	0.27	0.6
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21
5-HT 2B receptor (HTR2B)	DTT	HTR2B	1.29E-01	-0.04	-0.14
5-HT 2B receptor (HTR2B)	DTT	HTR2B	1.13E-01	-0.04	-0.26

Molecular Expression Atlas (MEA)

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References

1	Synthesis and structure-activity relationships of a series of substituted 2-(1H-furo[2,3-g]indazol-1-yl)ethylamine derivatives as 5-HT2C receptor a... Bioorg Med Chem. 2008 Feb 15;16(4):1966-82.
2	1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem. 2006 Jan 12;49(1):318-28.