Details of the Drug

General Information of Drug (ID: DME9GF8)

Drug Name

JMV449

Synonyms

JMV 449; JMV-449

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): 4

Molecular Weight (mw)

747

Logarithm of the Partition Coefficient (xlogp)

-0.3

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C38H66N8O7
IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC[C@H](CCCCN)N
InChI: InChI=1S/C38H66N8O7/c1-5-25(4)33(36(50)44-31(38(52)53)21-24(2)3)45-34(48)30(22-26-14-16-28(47)17-15-26)43-35(49)32-13-10-20-46(32)37(51)29(12-7-9-19-40)42-23-27(41)11-6-8-18-39/h14-17,24-25,27,29-33,42,47H,5-13,18-23,39-41H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,52,53)/t25-,27-,29-,30-,31-,32-,33-/m0/s1
InChIKey: TZCYVPLNMOJUIL-GULBXNHPSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neurotensin receptor type 1 (NTSR1)	TTTUMEP	NTR1_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 1570).
2	Differential involvement of intracellular domains of the rat NTS1 neurotensin receptor in coupling to G proteins: a molecular basis for agonist-directed trafficking of receptor stimulus. Mol Pharmacol. 2003 Aug;64(2):421-9.