Details of the Drug

General Information of Drug (ID: DMAZROV)

Drug Name

GSK2807

Synonyms

GSK-2807 free base; 5'-{[(3s)-3-Amino-3-Carboxypropyl][3-(Dimethylamino)propyl]amino}-5'-Deoxyadenosine; 2245255-65-4 (free base); (S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(dimethylamino)propyl)amino)butanoic acid; 2245255-65-4; SCHEMBL19586501; EX-A2734; GSK-2807; Q27456186; 62X

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Preclinical	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

452.5

Logarithm of the Partition Coefficient (xlogp)

-3.7

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C19H32N8O5
IUPAC Name: (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid
Canonical SMILES: CN(C)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C19H32N8O5/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
InChIKey: FYXRZDCUJHGULY-URQYDQELSA-N

Cross-matching ID

PubChem CID: 118797898
TTD ID: DWF98V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone-lysine N-methyltransferase SMYD3 (SMYD3)	TTKLJYX	SMYD3_HUMAN	Inhibitor	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-Based Design of a Novel SMYD3 Inhibitor that Bridges the SAM-and MEKK2-Binding Pockets. Structure. 2016 May 3;24(5):774-781.