(R)-N-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-2-(3,3-diphenylacrylamido)-5-guanidinopentanamide

ID: ALA5087609

PubChem CID: 166632273

Max Phase: Preclinical

Molecular Formula: C30H34N6O4

Molecular Weight: 542.64

Molecule Type: Unknown

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=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI: InChI=1S/C30H34N6O4/c31-28(39)26(18-20-13-15-23(37)16-14-20)36-29(40)25(12-7-17-34-30(32)33)35-27(38)19-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-16,19,25-26,37H,7,12,17-18H2,(H2,31,39)(H,35,38)(H,36,40)(H4,32,33,34)/t25-,26+/m1/s1

Standard InChI Key: LXVNYMAANDMBNJ-FTJBHMTQSA-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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 542.64	Molecular Weight (Monoisotopic): 542.2642	AlogP: 1.78	#Rotatable Bonds: 13
Polar Surface Area: 183.42	Molecular Species: BASE	HBA: 5	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.50	CX Basic pKa: 11.83	CX LogP: 1.71	CX LogD: 0.00
Aromatic Rings: 3	Heavy Atoms: 40	QED Weighted: 0.07	Np Likeness Score: 0.17

References

1. Quillet R, Schneider S, Utard V, Drieu la Rochelle A, Elhabazi K, Henningsen JB, Gizzi P, Schmitt M, Kugler V, Simonneaux V, Ilien B, Simonin F, Bihel F.. (2021) Identification of an N-acylated-^DArg-Leu-NH₂ Dipeptide as a Highly Selective Neuropeptide FF1 Receptor Antagonist That Potently Prevents Opioid-Induced Hyperalgesia., 64 (11.0): [PMID:34008968] [10.1021/acs.jmedchem.1c00256]

(R)-N-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-2-(3,3-diphenylacrylamido)-5-guanidinopentanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source