Details of the Drug

General Information of Drug (ID: DM6TYD0)

Drug Name

PMID24900283C8a

Synonyms

GTPL8503; BDBM50394618

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): 1

Molecular Weight (mw)

489.6

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C25H26F3N3O2S
IUPAC Name: 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
Canonical SMILES: CC1=C(C2=C(C=C1)NC3=C(CN2S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C=CC(=N3)C(F)(F)F)C
InChI: InChI=1S/C25H26F3N3O2S/c1-15-6-12-20-22(16(15)2)31(14-17-7-13-21(25(26,27)28)30-23(17)29-20)34(32,33)19-10-8-18(9-11-19)24(3,4)5/h6-13H,14H2,1-5H3,(H,29,30)
InChIKey: OAIVSBLLDFJYMS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bombesin receptor (BS)	TTHYDUM	NMBR_HUMAN ; GRPR_HUMAN ; BRS3_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of benzodiazepine sulfonamide-based bombesin receptor subtype 3 agonists and their unusual chirality. ACS Med Chem Lett. 2011 Oct 3;2(12):933-7.