Details of the Drug

General Information of Drug (ID: DM35ABD)

Drug Name

MEN-10627

Synonyms

MEN10627; 157351-81-0; AC1NSKCE; GTPL3901; cyc(2beta-5beta)(Met-Asp-Trp-Phe-Dap-Leu); (1R,4S,7S,10R,13R,16S)-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

760.9

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C38H48N8O7S
IUPAC Name: (1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
Canonical SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC(=O)NC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CCSC
InChI: InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29-,30-,31-/m0/s1
InChIKey: CFDNUNSOUUFTQO-HPMAGDRPSA-N

Cross-matching ID

PubChem CID: 10327792
TTD ID: D04RCG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-K receptor (TACR2)	TTYO0A3	NK2R_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-K receptor (TACR2)	DTT	TACR2	6.83E-01	-2.22E-03	-0.01

Molecular Expression Atlas (MEA)

MEA Detail

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: 3901).
2	MEN 10,627, a novel polycyclic peptide antagonist of tachykinin NK2 receptors. J Pharmacol Exp Ther. 1994 Dec;271(3):1489-500.