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]
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
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