Details of the Drug

General Information of Drug (ID: DMR50I7)

Drug Name

Elsamitrucin

Synonyms

Elsamicin; Elsamitrucina; Elsamitrucine; Elsamitrucinum; Chartreusin analog; Elsamicin A; Antibiotic BBM 2478A; BBM 2478A; BMY 28090; SPI 28090; BBM-2478A; BMS-181171; BMY-28090; BU-2478A; Elsamitrucin [USAN:INN]; Elsamitrucina [INN-Spanish]; Elsamitrucine [INN-French]; Elsamitrucinum [INN-Latin]; E-87/025; 10-O-Elsaminosylelsarosylchartarin; 2-Amino-2,6-dideoxy-3-O-methyl-D-galactose

Indication

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

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

653.6

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Half-life: The concentration or amount of drug in body reduced by one-half in 36C60 hours [2]

Chemical Identifiers

Formula: C33H35NO13
IUPAC Name: 3-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
Canonical SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@]2(C)O)O)C)OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)OC(=O)C6=C4O)N)OC)O
InChI: InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1
InChIKey: MGQRRMONVLMKJL-KWJIQSIXSA-N

Cross-matching ID

PubChem CID: 5362259
CAS Number: 97068-30-9
UNII: ZTV0FOB6NU
DrugBank ID: DB05129
TTD ID: D0E3EY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA topoisomerase II (TOP2)	TT0IHXV	TOP2A_HUMAN ; TOP2B_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Elsamicin A binding to DNA. A comparative thermodynamic characterization. FEBS Lett. 2004 Oct 8;576(1-2):68-72.
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds