Details of the Drug

General Information of Drug (ID: DM8JQL4)

Drug Name

PMID24412111C9g

Synonyms

GTPL8509; BDBM50447475

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

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

500.5

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C25H23F3N4O4
IUPAC Name: 2-[(5R)-4-[2-[3-(6-methylpyridin-3-yl)oxyphenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
Canonical SMILES: CC1=NC=C(C=C1)OC2=CC=CC(=C2)CC(=O)N3CCNC4=C([C@H]3CC(=O)O)C=CC(=N4)C(F)(F)F
InChI: InChI=1S/C25H23F3N4O4/c1-15-5-6-18(14-30-15)36-17-4-2-3-16(11-17)12-22(33)32-10-9-29-24-19(20(32)13-23(34)35)7-8-21(31-24)25(26,27)28/h2-8,11,14,20H,9-10,12-13H2,1H3,(H,29,31)(H,34,35)/t20-/m1/s1
InChIKey: PPSMYAUEJRADFE-HXUWFJFHSA-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 novel chiral diazepines as bombesin receptor subtype-3 (BRS-3) agonists with low brain penetration. Bioorg Med Chem Lett. 2014 Feb 1;24(3):750-5.