Details of the Drug

General Information of Drug (ID: DMJB3E1)

Drug Name

VITAMIN K2

Synonyms

menaquinone-2; MK-2; menaquinone(2); AC1NQWYQ; Prestwick3_001100; BSPBio_001180; SCHEMBL416517; 2-(3,7-dimethylocta-2,6-dienyl)-3-methylnaphthalene-1,4-dione; CHEMBL263382; BPBio1_001298; GTPL2771; PTWSIIUEOFZCHW-NTCAYCPXSA-N; HMS2098K22; 2-(3,7-Dimethyl-2,6-octadienyl)-3-methyl-1,4-naphthoquinone; 1,4-Naphthoquinone, 2-(3,7-dimethyl-2,6-octadienyl)-3-methyl-; ZINC1532757; AKOS015899893; CJ-24250; 1163-13-9; 7421-23-0; AB00514047; C00828; I14-11159; 2-Methyl-3-(3,7-dimethyl-2,6-octadienyl)-1,4-naphthoquinone

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): 2

Molecular Weight (mw)

444.6

Logarithm of the Partition Coefficient (xlogp)

8.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C31H40O2
IUPAC Name: 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
Canonical SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
InChI: InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+
InChIKey: DKHGMERMDICWDU-GHDNBGIDSA-N

Cross-matching ID

PubChem CID: 5282367
ChEBI ID: CHEBI:78277
CAS Number: 863-61-6
UNII: 27Y876D139
DrugBank ID: DB12148
TTD ID: D05VOH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Trypanosoma Cruzipain (Trypano CYSP)	TTEAID7	CYSP_TRYCR	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Bone morphogenetic protein 2 (BMP2)	OT23T37S	BMP2_HUMAN	Gene/Protein Processing	[3]
Cytochrome P450 4F2 (CYP4F2)	OTKILAER	CP4F2_HUMAN	Regulation of Drug Effects	[4]
Nuclear receptor subfamily 1 group I member 2 (NR1I2)	OTC5U0N5	NR1I2_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2771).
2	Colloid formation by drugs in simulated intestinal fluid. J Med Chem. 2010 May 27;53(10):4259-65.
3	Menaquinone-4 Accelerates Calcification of Human Aortic Valve Interstitial Cells in High-Phosphate Medium through PXR. J Pharmacol Exp Ther. 2020 Mar;372(3):277-284. doi: 10.1124/jpet.119.263160. Epub 2019 Dec 16.
4	Plasma vitamin K concentrations depend on CYP4F2 polymorphism and influence on anticoagulation in Japanese patients with warfarin therapy. Thromb Res. 2015 May;135(5):861-6. doi: 10.1016/j.thromres.2015.02.019. Epub 2015 Feb 27.