Details of the Drug

General Information of Drug (ID: DMHFYNE)

Drug Name

AG-014376

Synonyms

AG-014376; CHEMBL361489; SCHEMBL7159231; BDBM50154730; 6-(4-Dimethylaminomethyl-phenyl)-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one

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)

319.4

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H21N3O
IUPAC Name: 2-[4-[(dimethylamino)methyl]phenyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
Canonical SMILES: CN(C)CC1=CC=C(C=C1)C2=CC3=C4N2CCNC(=O)C4=CC=C3
InChI: InChI=1S/C20H21N3O/c1-22(2)13-14-6-8-15(9-7-14)18-12-16-4-3-5-17-19(16)23(18)11-10-21-20(17)24/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
InChIKey: PISBNXWDAGANOP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_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
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

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References

1	Design, synthesis, and evaluation of 3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-ones as inhibitors of poly(ADP-ribose) polymerase. J Med Chem. 2004 Oct 21;47(22):5467-81.