Details of the Drug

General Information of Drug (ID: DMMHSYV)

Drug Name

2-phenyl-9H-indeno[2,1-d]pyrimidine

Synonyms

CHEMBL241205

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): 0

Molecular Weight (mw)

244.29

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H12N2
IUPAC Name: 2-phenyl-1H-indeno[2,1-d]pyrimidine
Canonical SMILES: C1=CC=C(C=C1)C2=NC=C3C4=CC=CC=C4C=C3N2
InChI: InChI=1S/C17H12N2/c1-2-6-12(7-3-1)17-18-11-15-14-9-5-4-8-13(14)10-16(15)19-17/h1-11H,(H,18,19)
InChIKey: INQKEQXZMUIZGI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

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References

1	Synthesis and monoamine oxidase inhibitory activity of new pyridazine-, pyrimidine- and 1,2,4-triazine-containing tricyclic derivatives. J Med Chem. 2007 Nov 1;50(22):5364-71.