Details of the Drug

General Information of Drug (ID: DM960I8)

Drug Name

WIN-64821

Synonyms

Q-20547A

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

664.7

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C40H36N6O4
IUPAC Name: (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Canonical SMILES: C1[C@H]2C(=O)N[C@H](C(=O)N2[C@@H]3[C@]1(C4=CC=CC=C4N3)[C@]56C[C@H]7C(=O)N[C@H](C(=O)N7[C@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)CC1=CC=CC=C1
InChI: InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1
InChIKey: ZEANERNKMXBETI-BJHDJDSNSA-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

Asthma

ICD Disease Classification

CA23

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005879)
2	WIN 64821, a novel neurokinin antagonist produced by an Aspergillus sp. II. Biological activity. J Antibiot (Tokyo). 1994 Apr;47(4):399-410.