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

ID: ALA4476818

PubChem CID: 155538528

Max Phase: Preclinical

Molecular Formula: C36H37F3N4O5

Molecular Weight: 548.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C34H36N4O3.C2HF3O2/c1-20-13-26(39)14-21(2)27(20)18-29(35)33(40)37-31-11-12-38(34(41)24-8-9-24)32-10-7-22(17-28(31)32)15-23-16-25-5-3-4-6-30(25)36-19-23;3-2(4,5)1(6)7/h3-7,10,13-14,16-17,19,24,29,31,39H,8-9,11-12,15,18,35H2,1-2H3,(H,37,40);(H,6,7)/t29-,31+;/m0./s1

Standard InChI Key:  SAXBSCKNEMJORC-GEEUVROYSA-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: 548.69

Molecular Weight (Monoisotopic): 548.2787

AlogP: 5.02

#Rotatable Bonds: 7

Polar Surface Area: 108.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.76

CX Basic pKa: 8.05

CX LogP: 4.90

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -0.32

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