Details of the Drug

General Information of Drug (ID: DMR2MUG)

• Drug Name: ACULEACIN A
• Synonyms: Aculeacin A; 58814-86-1; AC1Q6G0M; AC1L3U84; YKPHLXGEPNYRPY-UHFFFAOYSA-N; LS-14909; n-{23-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis(1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1h-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}hexadecanamide; Echinocandin B, 1-((4R,5R)-4,5-dihydroxy-N(sup 2)-(1-oxohexadecyl)-L-ornithine)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1036.2
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 20
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C50H81N7O16
  IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide
  Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](C)O)C)O)O)O
  InChI: InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/t27-,28+,29+,32+,33-,34-,35+,37-,38-,39-,40-,41-,42-,43-,46+/m0/s1
  InChIKey: YKPHLXGEPNYRPY-ZIUFDZNVSA-N
• Cross-matching ID:
  PubChem CID: 14315169
  TTD ID: D0E4OS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fungal Papulacandin B resistance protein 1 (Fung FKS1)	TTZMS1L	FKS1_YEAST	Inhibitor	[1]

References

• [1] Synthesis, anti-fungal and 1,3--D-glucan synthase inhibitory activities of caffeic and quinic acid derivatives. Bioorg Med Chem. 2010 Oct 1;18(19):7009-14.