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]
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) 2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 14
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]
Molecular Interaction Atlas (MIA) 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