Details of the Drug

General Information of Drug (ID: DMUM5LV)

Drug Name

WIN-66306

Synonyms

151928-32-4

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

800.9

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C41H52N8O9
IUPAC Name: (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[[(2S)-1-[[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,3-dihydropyrrole-2-carboxamide
Canonical SMILES: CC(C)[C@@H](C(=O)NCC(=O)N[C@H](C=O)[C@@H](C1=CC(=C(C=C1)O)CC=C(C)C)O)NC(=O)CNC(=O)[C@@H]2CC=CN2C(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN
InChI: InChI=1S/C41H52N8O9/c1-23(2)11-12-25-16-26(13-14-33(25)51)38(55)31(22-50)47-35(53)20-45-40(57)37(24(3)4)48-36(54)21-44-39(56)32-10-7-15-49(32)41(58)30(46-34(52)18-42)17-27-19-43-29-9-6-5-8-28(27)29/h5-9,11,13-16,19,22,24,30-32,37-38,43,51,55H,10,12,17-18,20-21,42H2,1-4H3,(H,44,56)(H,45,57)(H,46,52)(H,47,53)(H,48,54)/t30-,31+,32-,37-,38+/m0/s1
InChIKey: MZGWPVIVGCXMPX-QFXPHGGCSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.