Details of the Drug

General Information of Drug (ID: DMO6NEX)

Drug Name

PMID25497965C17c

Synonyms

GTPL8507; BDBM50041416

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): 0

Molecular Weight (mw)

493.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C24H26F3N3O5
IUPAC Name: 2-[(5R)-4-[2-[3-(3-methylbutanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
Canonical SMILES: CC(C)CC(=O)OC1=CC=CC(=C1)CC(=O)N2CCNC3=C([C@H]2CC(=O)O)C=CC(=N3)C(F)(F)F
InChI: InChI=1S/C24H26F3N3O5/c1-14(2)10-22(34)35-16-5-3-4-15(11-16)12-20(31)30-9-8-28-23-17(18(30)13-21(32)33)6-7-19(29-23)24(25,26)27/h3-7,11,14,18H,8-10,12-13H2,1-2H3,(H,28,29)(H,32,33)/t18-/m1/s1
InChIKey: CJLZUKCACMUYFP-GOSISDBHSA-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	Synthesis and biological evaluation of novel chiral diazepine derivatives as bombesin receptor subtype-3 (BRS-3) agonists incorporating an antedrug approach. Bioorg Med Chem. 2015 Jan 1;23(1):89-104.