General Information of Drug (ID: DMT4P89)

Drug Name
Actinonin
Synonyms
actinonin; Actinonine; UNII-P18SPA8N0K; P18SPA8N0K; 13434-13-4; CHEMBL308333; Octanohydroxamic acid, 3-((1-((2-(hydroxymethyl)-1-pyrrolidinyl)carbonyl)-2-methylpropyl)carbamoyl)-; 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE; BB2; Butanediamide, N4-hydroxy-N1-(1-((2-(hydroxymethyl)-1-pyrrolidinyl)carbonyl)-2-methylpropyl)-2-pentyl-, stereoisomer; SR-01000075681; ( )-Actinonin; 4je7; 3pn4; 3m6p; 4dr9; 3m6q; 3m6r; 3g5k; Spectrum2_000628; Spectrum5_000728
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 385.5
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H35N3O5
IUPAC Name
(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
Canonical SMILES
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
InChI
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
InChIKey
XJLATMLVMSFZBN-VYDXJSESSA-N
Cross-matching ID
PubChem CID
443600
CAS Number
13434-13-4
DrugBank ID
DB04310
TTD ID
D0T2IQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Staphylococcus Peptide deformylase (Stap-coc def) TTICO5G DEF_STAAU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Actinonin, a naturally occurring antibacterial agent, is a potent deformylase inhibitor. Biochemistry. 2000 Feb 15;39(6):1256-62.