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

ID: ALA4752392

PubChem CID: 162652760

Max Phase: Preclinical

Molecular Formula: C36H44F3N7O7

Molecular Weight: 629.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)NCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C34H43N7O5.C2HF3O2/c1-2-29(43)36-21-10-22-38-34(46)41-33(35)37-20-9-15-28(31(44)39-23-24-16-18-27(42)19-17-24)40-32(45)30(25-11-5-3-6-12-25)26-13-7-4-8-14-26;3-2(4,5)1(6)7/h3-8,11-14,16-19,28,30,42H,2,9-10,15,20-23H2,1H3,(H,36,43)(H,39,44)(H,40,45)(H4,35,37,38,41,46);(H,6,7)/t28-;/m1./s1

Standard InChI Key:  GKKQGWIYMDXHHO-LNLSOMNWSA-N

Molfile:  

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M  END

Molecule Features

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: 629.76

Molecular Weight (Monoisotopic): 629.3326

AlogP: 2.64

#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: 1.56

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.07

Np Likeness Score: -0.38

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]

Source

Source(1):

• Scientific Literature