Details of the Drug

General Information of Drug (ID: DMAB1RW)

• Drug Name: L-692289
• Synonyms: CHEMBL437438; L-692289; AC1MHQQ8; BDBM50285493; N-{(2R,6S,9S,11R,14aS,15S,20S,23S,25aS)-20-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1033.2
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 20
  Hydrogen Bond Donor Count (hbonddonor); 13
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C50H80N8O15
  IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-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](CNC(=O)[C@@H]2[C@H](CCN2C(=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](CC4=CC=C(C=C4)O)O)[C@@H](CC(=O)N)O)O)O
  InChI: InChI=1S/C50H80N8O15/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(67)53-34-22-32(61)25-52-48(71)44-36(63)18-19-57(44)50(73)43(38(65)24-39(51)66)56-47(70)42(37(64)21-30-14-16-31(60)17-15-30)55-46(69)35-23-33(62)26-58(35)49(72)41(29(4)59)54-45(34)68/h14-17,27-29,32-38,41-44,59-65H,5-13,18-26H2,1-4H3,(H2,51,66)(H,52,71)(H,53,67)(H,54,68)(H,55,69)(H,56,70)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
  InChIKey: ZDGSWUBIMMFISL-IQTRWBIESA-N
• Cross-matching ID:
  PubChem CID: 3009699
  TTD ID: D09DNJ

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] Antifungal lipopeptides: Structure-activity relationships of 3-hydroxyglutamine-modified pneumocandin B0 derivatives, Bioorg. Med. Chem. Lett. 5(20):2357-2362 (1995).