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

ID: ALA4553931

PubChem CID: 155555693

Max Phase: Preclinical

Molecular Formula: C36H41F3N4O5

Molecular Weight: 552.72

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(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C34H40N4O3.C2HF3O2/c1-21-15-27(39)16-22(2)28(21)18-30(35)33(40)36-31-12-14-38(34(41)25-8-9-25)32-10-7-23(17-29(31)32)19-37-13-11-24-5-3-4-6-26(24)20-37;3-2(4,5)1(6)7/h3-7,10,15-17,25,30-31,39H,8-9,11-14,18-20,35H2,1-2H3,(H,36,40);(H,6,7)/t30-,31+;/m0./s1

Standard InChI Key:  UBWVEHUYLMEIJC-LBYXUWKHSA-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: 552.72

Molecular Weight (Monoisotopic): 552.3100

AlogP: 4.44

#Rotatable Bonds: 7

Polar Surface Area: 98.90

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: 8.28

CX LogP: 4.33

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.40

Np Likeness Score: -0.57

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