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]
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) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
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
DrugBank ID
DB13318
TTD ID
D02LZB
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.