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

ID: ALA4529363

PubChem CID: 155545136

Max Phase: Preclinical

Molecular Formula: C31H32F3N3O5

Molecular Weight: 469.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H31N3O3.C2HF3O2/c1-17-11-21(33)12-18(2)23(17)16-25(30)29(34)32-27-9-10-31-26-8-7-19(14-24(26)27)13-22-15-20-5-3-4-6-28(20)35-22;3-2(4,5)1(6)7/h3-8,11-12,14-15,25,27,31,33H,9-10,13,16,30H2,1-2H3,(H,32,34);(H,6,7)/t25-,27+;/m0./s1

Standard InChI Key:  NIWXXUCAQCWSOE-JDAAGFJYSA-N

Molfile:  

     RDKit          2D

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   37.5097   -8.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0990  -10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9318  -10.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1585  -11.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3470  -12.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1587  -12.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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: 469.59

Molecular Weight (Monoisotopic): 469.2365

AlogP: 4.89

#Rotatable Bonds: 6

Polar Surface Area: 100.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.76

CX Basic pKa: 8.05

CX LogP: 4.26

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: 0.46

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