Details of the Drug

General Information of Drug (ID: DM96ASN)

Drug Name

L-797,591

Synonyms

L797591

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): 3

Molecular Weight (mw)

607.8

Logarithm of the Partition Coefficient (xlogp)

6.8

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C38H49N5O2
IUPAC Name: (2R)-N-(6-amino-2,2,4-trimethylhexyl)-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide
Canonical SMILES: CC(CCN)CC(C)(C)CNC(=O)[C@@H](CC1=CC=CC2=CC=CC=C21)NC(=O)N(CCC3=CC=CC=C3)CCC4=CC=CC=N4
InChI: InChI=1S/C38H49N5O2/c1-29(19-22-39)27-38(2,3)28-41-36(44)35(26-32-16-11-15-31-14-7-8-18-34(31)32)42-37(45)43(24-20-30-12-5-4-6-13-30)25-21-33-17-9-10-23-40-33/h4-18,23,29,35H,19-22,24-28,39H2,1-3H3,(H,41,44)(H,42,45)/t29?,35-/m1/s1
InChIKey: MZKKCMXXGCRPGX-LMZJGDDPSA-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 1 (SSTR1)	TTIND6G	SSR1_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 1 (SSTR1)	DTT	SSTR1	2.39E-14	-0.6	-0.83

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: 2015).
2	Rapid identification of subtype-selective agonists of the somatostatin receptor through combinatorial chemistry. Science. 1998 Oct 23;282(5389):737-40.