(S)-2-((S)-2-((S)-1-((S)-2-((S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetamido)propanamido)-3-(4-nitrophenyl)propanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA4101833

PubChem CID: 137661502

Max Phase: Preclinical

Molecular Formula: C47H62N16O10S

Molecular Weight: 1043.18

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI: InChI=1S/C47H62N16O10S/c48-38(64)24-34(40(49)66)60-41(67)32(10-3-17-54-46(50)51)58-44(70)37-12-5-19-62(37)45(71)33(11-4-18-55-47(52)53)59-42(68)35(21-26-13-15-28(16-14-26)63(72)73)61-43(69)36(57-39(65)23-29-7-6-20-74-29)22-27-25-56-31-9-2-1-8-30(27)31/h1-2,6-9,13-16,20,25,32-37,56H,3-5,10-12,17-19,21-24H2,(H2,48,64)(H2,49,66)(H,57,65)(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H4,50,51,54)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key: VCCUWZNKZUIJMH-DUGSHLAESA-N

Molfile:

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M  CHG  2  72   1  74  -1
M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1043.18	Molecular Weight (Monoisotopic): 1042.4556	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Takayama K, Mori K, Tanaka A, Nomura E, Sohma Y, Mori M, Taguchi A, Taniguchi A, Sakane T, Yamamoto A, Minamino N, Miyazato M, Kangawa K, Hayashi Y.. (2017) Discovery of a Human Neuromedin U Receptor 1-Selective Hexapeptide Agonist with Enhanced Serum Stability., 60 (12): [PMID:28548497] [10.1021/acs.jmedchem.7b00694]

(S)-2-((S)-2-((S)-1-((S)-2-((S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetamido)propanamido)-3-(4-nitrophenyl)propanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source