Details of the Drug

General Information of Drug (ID: DMJK7V0)

Drug Name
Ge2270a
Synonyms GE 2770; GE-2270; 134861-34-0; SCHEMBL12519961; CHEBI:29584; LS-187584; LS-186934
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1290.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 24
Chemical Identifiers
Formula
C56H55N15O10S6
IUPAC Name
1-[2-[2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
Canonical SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=NC(CO8)C(=O)N9CCCC9C(=O)N)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)
InChIKey
JMDULECOHIXMNX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16129640
ChEBI ID
CHEMBL29584
UNII
JB4J58L2K1
DrugBank ID
DB02975
TTD ID
D0Y3XA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Plasmodium Elongation factor 1-alpha 1 (Malaria MEF-1) TTG45NU EF1A_PLAFK Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 In vitro antimicrobial activity of a new antibiotic, MDL 62,879 (GE2270 A).. Antimicrob Agents Chemother. 1993 April; 37(4): 741-745.
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.