Details of the Drug

General Information of Drug (ID: DMMUAW5)

Drug Name

L-779,976

Synonyms

L 779976; L-779976

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)

585.7

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C33H43N7O3
IUPAC Name: N-[(2R,3S)-1-[[(1R,3R)-3-(aminomethyl)cyclohexyl]methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
Canonical SMILES: C[C@@H](C1=CNC2=CC=CC=C21)[C@H](C(=O)NC[C@@H]3CCC[C@H](C3)CN)NC(=O)N4CCC(CC4)N5C6=CC=CC=C6NC5=O
InChI: InChI=1S/C33H43N7O3/c1-21(26-20-35-27-10-3-2-9-25(26)27)30(31(41)36-19-23-8-6-7-22(17-23)18-34)38-32(42)39-15-13-24(14-16-39)40-29-12-5-4-11-28(29)37-33(40)43/h2-5,9-12,20-24,30,35H,6-8,13-19,34H2,1H3,(H,36,41)(H,37,43)(H,38,42)/t21-,22+,23+,30+/m0/s1
InChIKey: DDVPVAOEMZRZQU-JONNCTARSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Somatostatin receptor type 2 (SSTR2)	TTZ6T9E	SSR2_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Somatostatin receptor type 2 (SSTR2)	DTT	SSTR2	9.79E-07	-0.38	-0.65

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2050).
2	Rapid identification of subtype-selective agonists of the somatostatin receptor through combinatorial chemistry. Science. 1998 Oct 23;282(5389):737-40.