Details of the Drug

General Information of Drug (ID: DMJHG1O)

• Drug Name: WIN-68577
• Synonyms: 151928-33-5

Indication

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

• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 732.8
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C36H44N8O9
  IUPAC Name: (3S,9S,15S,21S)-9-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
  Canonical SMILES: CC(C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC3=CNC4=CC=CC=C43)C(C5=CC=C(C=C5)O)O
  InChI: InChI=1S/C36H44N8O9/c1-19(2)30-34(51)39-18-29(48)43-31(32(49)20-9-11-22(45)12-10-20)35(52)40-16-27(46)41-25(14-21-15-37-24-7-4-3-6-23(21)24)36(53)44-13-5-8-26(44)33(50)38-17-28(47)42-30/h3-4,6-7,9-12,15,19,25-26,30-32,37,45,49H,5,8,13-14,16-18H2,1-2H3,(H,38,50)(H,39,51)(H,40,52)(H,41,46)(H,42,47)(H,43,48)/t25-,26-,30-,31-,32?/m0/s1
  InChIKey: SYBLQDYULNRQHI-ZTRORRTFSA-N
• Cross-matching ID:
  PubChem CID: 9961991
  CAS Number: 151928-33-5
  TTD ID: D0T0IL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Modulator	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-P receptor (TACR1)	DTT	TACR1	7.40E-01	0.02	0.07
Substance-P receptor (TACR1)	DTT	TACR1	8.57E-01	-0.02	-0.18

References

• [1] WIN 66306, a new neurokinin antagonist produced by an Aspergillus species: fermentation, isolation and physico-chemical properties. J Antibiot (Tokyo). 1994 Nov;47(11):1182-7.