Details of the Drug

General Information of Drug (ID: DMRJIP4)

Drug Name

Septide

Synonyms

Septide; 5-Oxo-L-prolyl-L-phenylalanyl-L-phenylalanyl-L-prolyl-L-leucyl-L-methioninamide; Glp-phe-phe-pro-leu-met-NH2; Pglu-phe-phe-pro-leu-met-NH2; Pglu(6)-pro(9)-SP(6-11); 6-Glp-9-pro-substance P (6-11); Substance P (6-11), glp(6)-pro(9)-; Substance P (6-11), pyroglutamyl(6)-proline(9)-; 79775-19-2; L-Methioninamide, 5-oxo-L-prolyl-L-phenylalanyl-L-phenylalanyl-L-prolyl-L-leucyl-

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): 3

Molecular Weight (mw)

763.9

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C39H53N7O7S
IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCC(=O)N4
InChI: InChI=1S/C39H53N7O7S/c1-24(2)21-29(36(50)42-27(34(40)48)18-20-54-3)44-38(52)32-15-10-19-46(32)39(53)31(23-26-13-8-5-9-14-26)45-37(51)30(22-25-11-6-4-7-12-25)43-35(49)28-16-17-33(47)41-28/h4-9,11-14,24,27-32H,10,15-23H2,1-3H3,(H2,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t27-,28-,29-,30-,31-,32-/m0/s1
InChIKey: UUZURPUIMYJOIL-JNRWAQIZSA-N

Cross-matching ID

PubChem CID: 119137
CAS Number: 79775-19-2
TTD ID: D09JDH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Substance-P receptor (TACR1)	DTT	TACR1	7.40E-01	0.02	0.07
Substance-P receptor (TACR1)	DTT	TACR1	8.57E-01	-0.02	-0.18

Molecular Expression Atlas (MEA)

MEA Detail

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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: 2095).
2	Septide: an agonist for the NK1 receptor acting at a site distinct from substance P. Mol Pharmacol. 1994 Feb;45(2):287-93.