Details of the Drug

General Information of Drug (ID: DMDYT6P)

Drug Name

PMID25742366C14b

Synonyms

GTPL8684

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)

437.4

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H26Cl2N4O2
IUPAC Name: 4-[3-[(1-amino-2-chloroethyl)amino]propyl]-1-[[3-(2-chlorophenyl)phenyl]methyl]-5-hydroxyimidazolidin-2-one
Canonical SMILES: C1=CC=C(C(=C1)C2=CC=CC(=C2)CN3C(C(NC3=O)CCCNC(CCl)N)O)Cl
InChI: InChI=1S/C21H26Cl2N4O2/c22-12-19(24)25-10-4-9-18-20(28)27(21(29)26-18)13-14-5-3-6-15(11-14)16-7-1-2-8-17(16)23/h1-3,5-8,11,18-20,25,28H,4,9-10,12-13,24H2,(H,26,29)
InChIKey: TXEBWPPWSVMYOA-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peptidyl arginine deiminase type III (PADI3)	TTSCHFW	PADI3_HUMAN	Inhibitor	[1]
Peptidyl arginine deiminase type IV (PADI4)	TTQHAXM	PADI4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Identification of multiple structurally distinct, nonpeptidic small molecule inhibitors of protein arginine deiminase 3 using a substrate-based fragment method. J Am Chem Soc. 2015 Mar 18;137(10):3616-21.