Details of the Drug

General Information of Drug (ID: DM5AMFV)

Drug Name

MS012

Synonyms

CHEMBL4086403; 2089617-83-2 (free base); N2-hexyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine; BDBM50501525; N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

401.5

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H35N5O2
IUPAC Name: 2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
Canonical SMILES: CCCCCCNC1=NC2=CC(=C(C=C2C(=N1)NC3CCN(CC3)C)OC)OC
InChI: InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
InChIKey: ZYNUWSFRZCRKSN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 137348638
TTD ID: DJ1Q9B

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone-lysine N-methyltransferase EHMT2 (EHMT2)	TTS6RZT	EHMT2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Epigenetics and beyond: targeting writers of protein lysine methylation to treat disease. Nat Rev Drug Discov. 2021 Apr;20(4):265-286.