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

ID: ALA4753520

PubChem CID: 162653844

Max Phase: Preclinical

Molecular Formula: C35H40F3N7O7

Molecular Weight: 613.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=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/C33H39N7O5.C2HF3O2/c1-2-28(42)35-20-21-37-33(45)40-32(34)36-19-9-14-27(30(43)38-22-23-15-17-26(41)18-16-23)39-31(44)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25;3-2(4,5)1(6)7/h2-8,10-13,15-18,27,29,41H,1,9,14,19-22H2,(H,35,42)(H,38,43)(H,39,44)(H4,34,36,37,40,45);(H,6,7)/t27-;/m1./s1

Standard InChI Key:  OPLSTFIYKFJAJW-HZPIKELBSA-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: 613.72

Molecular Weight (Monoisotopic): 613.3013

AlogP: 2.02

#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: 9.08

CX LogP: 1.55

CX LogD: 0.41

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.06

Np Likeness Score: -0.21

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