(S)-2-amino-N-((R)-6-benzyl-1-(methylsulfonyl)-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propanamide 2,2,2-trifluoroacetate

ID: ALA4521319

PubChem CID: 155542412

Max Phase: Preclinical

Molecular Formula: C30H34F3N3O6S

Molecular Weight: 507.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccccc3)cc21.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H33N3O4S.C2HF3O2/c1-18-13-22(32)14-19(2)23(18)17-25(29)28(33)30-26-11-12-31(36(3,34)35)27-10-9-21(16-24(26)27)15-20-7-5-4-6-8-20;3-2(4,5)1(6)7/h4-10,13-14,16,25-26,32H,11-12,15,17,29H2,1-3H3,(H,30,33);(H,6,7)/t25-,26+;/m0./s1

Standard InChI Key:  MFXUORIZUYWLGB-ZDGKEXRSSA-N

Molfile:  

     RDKit          2D

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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: 507.66

Molecular Weight (Monoisotopic): 507.2192

AlogP: 3.50

#Rotatable Bonds: 7

Polar Surface Area: 112.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.76

CX Basic pKa: 8.05

CX LogP: 3.46

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.22

References

1. Nastase AF, Anand JP, Bender AM, Montgomery D, Griggs NW, Fernandez TJ, Jutkiewicz EM, Traynor JR, Mosberg HI..  (2019)  Dual Pharmacophores Explored via Structure-Activity Relationship (SAR) Matrix: Insights into Potent, Bifunctional Opioid Ligand Design.,  62  (8): [PMID:30916966] [10.1021/acs.jmedchem.9b00378]

Source

Source(1):

• Scientific Literature