(R)-Nalpha-Diphenylacetyl-Nomega-(phenylacetylaminoethyl)aminocarbonyl(4-hydroxybenzyl)argininamide hydrotrifluoroacetate

ID: ALA4765023

PubChem CID: 162661306

Max Phase: Preclinical

Molecular Formula: C40H44F3N7O7

Molecular Weight: 677.81

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/C(=O)NCCNC(=O)Cc1ccccc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C38H43N7O5.C2HF3O2/c39-37(45-38(50)42-24-23-40-33(47)25-27-11-4-1-5-12-27)41-22-10-17-32(35(48)43-26-28-18-20-31(46)21-19-28)44-36(49)34(29-13-6-2-7-14-29)30-15-8-3-9-16-30;3-2(4,5)1(6)7/h1-9,11-16,18-21,32,34,46H,10,17,22-26H2,(H,40,47)(H,43,48)(H,44,49)(H4,39,41,42,45,50);(H,6,7)/t32-;/m1./s1

Standard InChI Key: AKYCNEXILNNXES-RYWNGCACSA-N

Molfile:

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M  END

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: 677.81	Molecular Weight (Monoisotopic): 677.3326	AlogP: 3.08	#Rotatable Bonds: 16
Polar Surface Area: 187.04	Molecular Species: BASE	HBA: 5	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.49	CX Basic pKa: 9.06	CX LogP: 2.64	CX LogD: 1.50
Aromatic Rings: 4	Heavy Atoms: 50	QED Weighted: 0.05	Np Likeness Score: -0.41

References

1. Buschmann, Jonas, Seiler, Theresa, Bernhardt, Gunther, Keller, Max, Wifling, David. (2020) Argininamide-type neuropeptide Y Y1 receptor antagonists: the nature of Nomega-carbamoyl substituents determines Y1R binding mode and affinity, 11 (2): [PMID:33479634] [10.1039/c9md00538b]

(R)-Nalpha-Diphenylacetyl-Nomega-(phenylacetylaminoethyl)aminocarbonyl(4-hydroxybenzyl)argininamide hydrotrifluoroacetate

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source