Details of the Drug

General Information of Drug (ID: DMYZPJU)

• Drug Name: L-733560
• Synonyms: AC1L4318; L 733560; Pneumocandin B0, 1-((4R,5R)-5-(2-aminoethoxy)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)

Indication

Disease Entry	ICD 11	Status	REF
Aspergillosis	1F20	Terminated	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1092.3
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 23
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C52H85N9O16
  IUPAC Name: N-[(3S,9S,11R,18S,20R,21S,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)-2-oxoethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
  Canonical SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]3C[C@H](CN3C(=O)C(NC1=O)[C@@H](C)O)O)[C@@H](C(=O)C4=CC=C(C=C4)O)O)[C@@H](CCN)O)O)OCCN)O
  InChI: InChI=1S/C52H85N9O16/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(68)55-34-26-38(67)50(77-23-21-54)59-49(74)43-37(66)19-22-60(43)52(76)41(36(65)18-20-53)57-48(73)42(45(70)44(69)31-14-16-32(63)17-15-31)58-47(72)35-25-33(64)27-61(35)51(75)40(30(4)62)56-46(34)71/h14-17,28-30,33-38,40-43,45,50,62-67,70H,5-13,18-27,53-54H2,1-4H3,(H,55,68)(H,56,71)(H,57,73)(H,58,72)(H,59,74)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40?,41+,42?,43+,45+,50+/m1/s1
  InChIKey: UWUVRFXWJQIKTQ-NQPUGUJXSA-N
• Cross-matching ID:
  PubChem CID: 177900
  CAS Number: 150283-06-0
  TTD ID: D07TDT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fungal 1,3-beta-glucan synthase (Fung GSC2)	TT0SFXH	FKS2_YEAST	Modulator	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003552)
• [2] Discovery of Novel Antifungal (1,3)--d-Glucan Synthase Inhibitors