Details of the Drug

General Information of Drug (ID: DMINOFE)

Drug Name

L-796,778

Synonyms

L796778; L-796778

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)

584.7

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C29H40N6O7
IUPAC Name: methyl (2S)-6-amino-2-[[(2R)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoyl]amino]hexanoate
Canonical SMILES: CCCC[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C29H40N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H2,33,34,39)/t23-,24+,25+/m1/s1
InChIKey: KEATTYUTWJKTRT-DSITVLBTSA-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 3 (SSTR3)	TTJX3UE	SSR3_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 3 (SSTR3)	DTT	SSTR3	2.40E-04	-0.09	-0.56

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

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: 2073).
2	Rapid identification of subtype-selective agonists of the somatostatin receptor through combinatorial chemistry. Science. 1998 Oct 23;282(5389):737-40.