3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.0(2,7)]trideca-2,4,6-trien-10-yl]-1-[(1R)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-yl]propan-1-one

ID: ALA4464491

Chembl Id: CHEMBL4464491

PubChem CID: 155530357

Max Phase: Preclinical

Molecular Formula: C32H36N2O2

Molecular Weight: 480.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N1CCc2ccccc2[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C32H36N2O2/c1-22-29-20-25-12-13-26(35)21-28(25)32(22,2)16-19-33(29)17-15-30(36)34-18-14-23-8-6-7-11-27(23)31(34)24-9-4-3-5-10-24/h3-13,21-22,29,31,35H,14-20H2,1-2H3/t22-,29+,31+,32+/m0/s1

Standard InChI Key:  ONHACLFIIHPLGZ-HEXAKTFFSA-N

Alternative Forms

1. Parent:

   

   ALA4464491

   ---

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: 480.65

Molecular Weight (Monoisotopic): 480.2777

AlogP: 5.48

#Rotatable Bonds: 4

Polar Surface Area: 43.78

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.47

CX Basic pKa: 9.66

CX LogP: 5.38

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: 0.33

References

1. Ronsisvalle S, Aricò G, Panarello F, Spadaro A, Pasquinucci L, Pappalardo MS, Parenti C, Ronsisvalle N..  (2016)  An LP1 analogue, selective MOR agonist with a peculiar pharmacological profile, used to scrutiny the ligand binding domain.,  24  (21): [PMID:27624520] [10.1016/j.bmc.2016.08.057]

Source

Source(1):

• Scientific Literature