Details of the Drug

General Information of Drug (ID: DMJ4D1P)

Drug Name
Micrococcin
Synonyms Micrococcin P1; BRN 1070340; Micrococcin P, 13',19'-didehydro-19'-deoxy-28,44-dihydro-44-hydroxy-; 67401-56-3
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 1144.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 22
Chemical Identifiers
Formula
C48H49N13O9S6
IUPAC Name
2-[2-[(12S,19R,26Z,29S)-26-ethylidene-12,29-bis[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
Canonical SMILES
C/C=C\\1/C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\\C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C
InChI
InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t20-,21+,22+,33+,34-,35-/m0/s1
InChIKey
MQGFYNRGFWXAKA-GXSYYHJRSA-N
Cross-matching ID
PubChem CID
5282052
ChEBI ID
CHEMBL29631
TTD ID
D07IQU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial 23S ribosomal RNA (Bact 23S rRNA) TTLFGBV NOUNIPROTAC Binder [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The apicoplast as an antimalarial drug target. Drug Resist Updat. 2001 Jun;4(3):145-51.