Details of the Drug

General Information of Drug (ID: DM03X7D)

Drug Name

EISAI-1

Synonyms

Malptll; EISAI-1; NT-1; (Me)Arg-lys-pro-trp-tert-leu-leu-oet; H(CH3)-Arg-lys-pro-trp-tert-leu-leu-oet; AC1L2XGU; 125600-60-4; GTPL1566; Methylarginyl-lysyl-prolyl-tryptophyl-tert-leucyl-leucyl-ethyl ester; (Methyl)-arginyl-lysyl-prolyl-tryptophyl-tert-leucyl-leucine ethyl ester; ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate

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)

854.1

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C43H71N11O7
IUPAC Name: ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
Canonical SMILES: CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC
InChI: InChI=1S/C43H71N11O7/c1-8-61-41(60)33(23-26(2)3)52-39(58)35(43(4,5)6)53-37(56)32(24-27-25-49-29-16-10-9-15-28(27)29)51-38(57)34-19-14-22-54(34)40(59)31(17-11-12-20-44)50-36(55)30(47-7)18-13-21-48-42(45)46/h9-10,15-16,25-26,30-35,47,49H,8,11-14,17-24,44H2,1-7H3,(H,50,55)(H,51,57)(H,52,58)(H,53,56)(H4,45,46,48)/t30-,31-,32-,33-,34-,35+/m0/s1
InChIKey: BLWANJSERJECRU-ULWXFTFZSA-N

Cross-matching ID

PubChem CID: 130482
CAS Number: 125600-60-4
TTD ID: D0W9II

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)

MIA Detail

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: 1566).
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.