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

ID: ALA4755079

PubChem CID: 162654569

Max Phase: Preclinical

Molecular Formula: C38H46F3N7O7

Molecular Weight: 655.80

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)C1CCCC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C36H45N7O5.C2HF3O2/c37-35(43-36(48)40-23-22-38-32(45)28-14-7-8-15-28)39-21-9-16-30(33(46)41-24-25-17-19-29(44)20-18-25)42-34(47)31(26-10-3-1-4-11-26)27-12-5-2-6-13-27;3-2(4,5)1(6)7/h1-6,10-13,17-20,28,30-31,44H,7-9,14-16,21-24H2,(H,38,45)(H,41,46)(H,42,47)(H4,37,39,40,43,48);(H,6,7)/t30-;/m1./s1

Standard InChI Key: BPFZDFKCMUCPDD-VNUFCWELSA-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: 655.80	Molecular Weight (Monoisotopic): 655.3482	AlogP: 3.03	#Rotatable Bonds: 15
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: 9.04	CX LogP: 2.48	CX LogD: 1.34
Aromatic Rings: 3	Heavy Atoms: 48	QED Weighted: 0.07	Np Likeness Score: -0.47

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-(cyclopentoylaminoethyl)aminocarbonyl(4-hydroxybenzyl)argininamide hydrotrifluoroacetate

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source