Details of the Drug

General Information of Drug (ID: DMOH8LD)

Drug Name

Senktide

Synonyms

Senktide; CHEMBL106124; Succinyl-6-asp-8-Me-phe-substance P (6-11); Substance P (6-11), succinyl-asp(6)-Me-phe(8)-; Substance P (6-11), succinyl-aspartyl(6)-methylphenylalanine(8)-; L-Methioninamide, N-(3-carboxy-1-oxopropyl)-L-alpha-aspartyl-L-phenylalanyl-N-methyl-L-phenylalanylglycyl-L-leucyl-

Indication

Disease Entry	ICD 11	Status	REF
Epilepsy	8A60-8A68	Phase 2	[1]
Ischemic stroke	8B11.5Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

842

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C40H55N7O11S
IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI: InChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N

Cross-matching ID

PubChem CID: 108147
CAS Number: 106128-89-6
TTD ID: D05ZWG

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-4 (ITGA4)	TT4BT06	ITA4_HUMAN	Inhibitor	[2]
Neuromedin-K receptor (TACR3)	TTBPGLU	NK3R_HUMAN	Agonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Implication of nigral tachykinin NK3 receptors in the maintenance of hypertension in spontaneously hypertensive rats: a pharmacologic and autoradiographic study. Br J Pharmacol. 2003 Feb;138(4):554-63.