Details of the Drug

General Information of Drug (ID: DMCZQGK)

Drug Name

Demecolcine

Synonyms

colcemid; 1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one; demecolcine,colcemid, n-deacetyl-n-methylcolchicine, n-methyl-n-desacetylcolchicine; Demicolcine; NSC3096; 1,2,3,10-Tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one; NCGC00166035-01; AC1L1EKK; MolMap_000011; SCHEMBL8160; AC1Q698E; CHEMBL433632; CTK8E8505; MolPort-003-846-192; 6,7-Dihydro-1,2,3,10-Tetramethoxy-7-(Methylamino) Benzo (alpha) Heptalen-9(5H)-one; HMS3374M04; HSCI1_000384; BBL027927; STL377913; CD0013

Indication

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

L01CC01: Demecolcine

L01CC: Colchicine derivatives

L01C: PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS

L01: ANTINEOPLASTIC AGENTS

L: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

371.4

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C21H25NO5
IUPAC Name: (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
Canonical SMILES: CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
InChI: InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
InChIKey: NNJPGOLRFBJNIW-HNNXBMFYSA-N

Cross-matching ID

PubChem CID: 220401
ChEBI ID: CHEBI:4393
CAS Number: 477-30-5
UNII: Z01IVE25KI
DrugBank ID: DB13318
TTD ID: D02LZB

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Microtubule-associated protein (MAP)	TT1EDJZ	MAP1A_HUMAN ; MAP1B_HUMAN	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
3',5'-cyclic-AMP phosphodiesterase 4B (PDE4B)	OTOA8WU2	PDE4B_HUMAN	Gene/Protein Processing	[3]
3'-5' RNA helicase YTHDC2	OTYDYKDY	YTDC2_HUMAN	Gene/Protein Processing	[3]
4-hydroxyphenylpyruvate dioxygenase-like protein (HPDL)	OTW7D1SV	HPDL_HUMAN	Gene/Protein Processing	[3]
5'-AMP-activated protein kinase subunit beta-1 (PRKAB1)	OT1OG4QZ	AAKB1_HUMAN	Gene/Protein Processing	[3]
5'-nucleotidase (NT5E)	OT7J5LT6	5NTD_HUMAN	Gene/Protein Processing	[3]
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (PFKFB4)	OTQYEXL2	F264_HUMAN	Gene/Protein Processing	[3]
A-kinase anchor protein 10, mitochondrial (AKAP10)	OTPNFTOU	AKA10_HUMAN	Gene/Protein Processing	[3]
A-kinase anchor protein 9 (AKAP9)	OT7Z2YRP	AKAP9_HUMAN	Gene/Protein Processing	[3]
Abnormal spindle-like microcephaly-associated protein (ASPM)	OTKXQMNA	ASPM_HUMAN	Gene/Protein Processing	[3]
Acidic leucine-rich nuclear phosphoprotein 32 family member E (ANP32E)	OTTWELUQ	AN32E_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Medicinal plants in therapy. Bull World Health Organ. 1985;63(6):965-81.
3	Characterization of formaldehyde's genotoxic mode of action by gene expression analysis in TK6 cells. Arch Toxicol. 2013 Nov;87(11):1999-2012.