Details of the Drug

General Information of Drug (ID: DMENHMU)

Drug Name

IN-3

Synonyms

IN 3; analogue 24 [PMID: 11551758]

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): 2

Molecular Weight (mw)

562.8

Logarithm of the Partition Coefficient (xlogp)

7.1

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C37H46N4O
IUPAC Name: 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-4-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one
Canonical SMILES: CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)[C@H](C)CNCCC6=CC=NC=C6)C
InChI: InChI=1S/C37H46N4O/c1-24-18-25(2)20-29(19-24)35-34(26(3)22-39-17-14-27-12-15-38-16-13-27)32-21-30(8-11-33(32)40-35)37(4,5)36(42)41-23-28-6-9-31(41)10-7-28/h8,11-13,15-16,18-21,26,28,31,39-40H,6-7,9-10,14,17,22-23H2,1-5H3/t26-,28?,31?/m1/s1
InChIKey: GGVFLXSCFPVLMS-WPCLDFDBSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gonadotropin-releasing hormone receptor (GNRHR)	TT8R70G	GNRHR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Orally bioavailable, indole-based nonpeptide GnRH receptor antagonists with high potency and functional activity. Bioorg Med Chem Lett. 2001 Oct 8;11(19):2597-602.
2	Rescue of hypogonadotropic hypogonadism-causing and manufactured GnRH receptor mutants by a specific protein-folding template: misrouted proteins as a novel disease etiology and therapeutic target. JClin Endocrinol Metab. 2002 Jul;87(7):3255-62.