General Information of Drug (ID: DMZJQ1D)

Drug Name
SC-58272
Synonyms
SC-58272; SC 58272; CHEMBL6269; [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE; 164931-25-3; L-Lysinamide, N-((4-(4-(2-methyl-1H-imidazol-1-yl)butyl)phenyl)acetyl)-L-seryl-N1-(2-cyclohexylethyl)-; MIM; (2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanamide; L-Lysinamide, N-[[4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl]acetyl]-L-seryl-N1-(2-cyclohexylethyl)-; AC1L9JM6; DTXSID00167824
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 596.8
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H52N6O4
IUPAC Name
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanamide
Canonical SMILES
CC1=NC=CN1CCCCC2=CC=C(C=C2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3
InChI
InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1
InChIKey
WHLPIOSHBKQGHA-KYJUHHDHSA-N
Cross-matching ID
PubChem CID
446385
CAS Number
164931-25-3
DrugBank ID
DB02477
TTD ID
D08TSK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Peptide N-myristoyltransferase (Candi NMT1) TTBAF05 NMT_CANAL Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Crystal structures of Saccharomyces cerevisiae N-myristoyltransferase with bound myristoyl-CoA and inhibitors reveal the functional roles of the N-... J Biol Chem. 2007 Jul 27;282(30):22185-94.