(R)-Nalpha-Diphenylacetyl-Nomega-(2,2-dimethylpropionylaminoethyl)aminocarbonyl(4-hydroxybenzyl)argininamide hydrotrifluoroacetate

ID: ALA4756494

PubChem CID: 162655170

Max Phase: Preclinical

Molecular Formula: C37H46F3N7O7

Molecular Weight: 643.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)NCCNC(=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/C35H45N7O5.C2HF3O2/c1-35(2,3)32(46)37-21-22-39-34(47)42-33(36)38-20-10-15-28(30(44)40-23-24-16-18-27(43)19-17-24)41-31(45)29(25-11-6-4-7-12-25)26-13-8-5-9-14-26;3-2(4,5)1(6)7/h4-9,11-14,16-19,28-29,43H,10,15,20-23H2,1-3H3,(H,37,46)(H,40,44)(H,41,45)(H4,36,38,39,42,47);(H,6,7)/t28-;/m1./s1

Standard InChI Key:  DVQYIVBPFRSPQR-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: 643.79

Molecular Weight (Monoisotopic): 643.3482

AlogP: 2.88

#Rotatable Bonds: 14

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: 9.05

CX LogP: 2.61

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: -0.42

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