2-[(Pyrrolidine-2-carbonyl)-amino]-pentanedioic acid 5-amide 1-{[1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butyl]-amide}

ID: ALA414263

Cas Number: 145274-93-7

PubChem CID: 10034169

Max Phase: Preclinical

Molecular Formula: C55H78N14O11

Molecular Weight: 1111.32

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C55H78N14O11/c1-32(2)28-42(67-48(74)37(56)29-35-18-20-36(70)21-19-35)53(79)68(3)44(31-34-14-8-5-9-15-34)52(78)65-40(23-25-46(58)72)54(80)69-27-11-17-43(69)51(77)64-39(22-24-45(57)71)50(76)63-38(16-10-26-62-55(60)61)49(75)66-41(47(59)73)30-33-12-6-4-7-13-33/h4-9,12-15,18-21,32,37-44,70H,10-11,16-17,22-31,56H2,1-3H3,(H2,57,71)(H2,58,72)(H2,59,73)(H,63,76)(H,64,77)(H,65,78)(H,66,75)(H,67,74)(H4,60,61,62)/t37-,38+,39+,40+,41+,42+,43+,44+/m1/s1

Standard InChI Key: LUIVPHJNMUTNHC-JMNYKWSOSA-N

Molfile:

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M  END

Associated Targets(Human)

NPFFR1 Tchem Neuropeptide FF receptor 1 (514 Activities)

Discover Target: NPFFR1

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

NPFFR2 Tchem Neuropeptide FF receptor 2 (533 Activities)

Discover Target: NPFFR2

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

Associated Targets(non-human)

Npffr2 Neuropeptide FF receptor 2 (102 Activities)

Discover Target: Npffr2

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

Mus musculus (284745 Activities)

Explore this target

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

Npffr1 Neuropeptide FF receptor 1 (7 Activities)

Discover Target: Npffr1

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: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1111.32	Molecular Weight (Monoisotopic): 1110.5974	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. Gicquel S, Mazarguil H, Desprat C, Allard M, Devillers JP, Simonnet G, Zajac JM.. (1994) Structure-activity study of neuropeptide FF: contribution of N-terminal regions to affinity and activity., 37 (21): [PMID:7932576] [10.1021/jm00047a005]
2. Nguyen T,Marusich J,Li JX,Zhang Y. (2020) Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development., 63 (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

2-[(Pyrrolidine-2-carbonyl)-amino]-pentanedioic acid 5-amide 1-{[1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butyl]-amide}

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source