Details of the Drug

General Information of Drug (ID: DMXOF4Z)

Drug Name
Noccardimicin E
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) 770
Logarithm of the Partition Coefficient (xlogp) 8.1
Rotatable Bond Count (rotbonds) 26
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C41H63N5O9
IUPAC Name
[2-methyl-1-oxo-1-[(2-oxoazepan-3-yl)amino]hexadecan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoate
Canonical SMILES
CCCCCCCCCCCCCC(C(C)C(=O)NC1CCCCNC1=O)OC(=O)C(CCCCN(C(=O)C)O)NC(=O)C2=COC(=N2)C3=CC=CC=C3O
InChI
InChI=1S/C41H63N5O9/c1-4-5-6-7-8-9-10-11-12-13-14-25-36(29(2)37(49)43-32-22-17-19-26-42-38(32)50)55-41(52)33(23-18-20-27-46(53)30(3)47)44-39(51)34-28-54-40(45-34)31-21-15-16-24-35(31)48/h15-16,21,24,28-29,32-33,36,48,53H,4-14,17-20,22-23,25-27H2,1-3H3,(H,42,50)(H,43,49)(H,44,51)
InChIKey
PIFYJYLXAXDUEB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135466875
TTD ID
D07QGQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M3 (CHRM3) TTQ13Z5 ACM3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Muscarinic acetylcholine receptor M3 (CHRM3) DTT CHRM3 4.61E-07 -0.59 -0.73
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Nocardimicins A, B, C, D, E, and F, siderophores with muscarinic M3 receptor inhibiting activity from Nocardia sp. TP-A0674. J Nat Prod. 2005 Jul;68(7):1061-5.