(S)-2-((S)-1-((S)-2-((S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetamido)propanamido)-3-(1H-indol-3-yl)-2-methylpropanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanoic acid

ID: ALA4105671

PubChem CID: 137657007

Max Phase: Preclinical

Molecular Formula: C46H59N13O7S

Molecular Weight: 938.13

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI: InChI=1S/C46H59N13O7S/c1-46(24-28-26-54-33-14-5-3-12-31(28)33,58-39(61)36(55-38(60)23-29-10-9-21-67-29)22-27-25-53-32-13-4-2-11-30(27)32)43(66)57-34(15-6-18-51-44(47)48)41(63)59-20-8-17-37(59)40(62)56-35(42(64)65)16-7-19-52-45(49)50/h2-5,9-14,21,25-26,34-37,53-54H,6-8,15-20,22-24H2,1H3,(H,55,60)(H,56,62)(H,57,66)(H,58,61)(H,64,65)(H4,47,48,51)(H4,49,50,52)/t34-,35-,36-,37-,46-/m0/s1

Standard InChI Key: FGWYTKNQZADWFN-NKEBBNOXSA-N

Molfile:

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M  END

Associated Targets(Human)

Serum (1292 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NMUR1 Tchem Neuromedin-U receptor 1 (374 Activities)

Discover Target: NMUR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NMUR2 Tchem Neuromedin-U receptor 2 (383 Activities)

Discover Target: NMUR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nmur2 Neuromedin-U receptor 2 (56 Activities)

Discover Target: Nmur2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nmur1 Neuromedin-U receptor 1 (52 Activities)

Discover Target: Nmur1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Serum (604 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 938.13	Molecular Weight (Monoisotopic): 937.4381	AlogP: 1.67	#Rotatable Bonds: 23
Polar Surface Area: 329.39	Molecular Species: ZWITTERION	HBA: 9	HBD: 13
#RO5 Violations: 2	HBA (Lipinski): 20	HBD (Lipinski): 15	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.94	CX Basic pKa: 11.66	CX LogP: -0.99	CX LogD: -2.82
Aromatic Rings: 5	Heavy Atoms: 67	QED Weighted: 0.03	Np Likeness Score: -0.41

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)-1-((S)-2-((S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetamido)propanamido)-3-(1H-indol-3-yl)-2-methylpropanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source