4-hydroxy-11-methyl-11-azatetracyclo[7.4.4.0^{1,9}.0^{2,7}]heptadeca-2(7),3,5-trien-15-one

ID: ALA1797685

Chembl Id: CHEMBL1797685

PubChem CID: 53307790

Max Phase: Preclinical

Molecular Formula: C17H21NO2

Molecular Weight: 271.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC23CC(=O)CCC2(Cc2ccc(O)cc23)C1

Standard InChI:  InChI=1S/C17H21NO2/c1-18-7-6-17-10-14(20)4-5-16(17,11-18)9-12-2-3-13(19)8-15(12)17/h2-3,8,19H,4-7,9-11H2,1H3

Standard InChI Key:  WUCQEQZEZVRUJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1797685

   4-Hydroxy-11-methyl-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 271.36

Molecular Weight (Monoisotopic): 271.1572

AlogP: 2.26

#Rotatable Bonds: ┄

Polar Surface Area: 40.54

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.76

CX Basic pKa: 8.66

CX LogP: 1.80

CX LogD: 0.73

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: 1.51

References

1. Yamamoto N, Fujii H, Nemoto T, Nakajima R, Momen S, Izumimoto N, Hasebe K, Mochizuki H, Nagase H..  (2011)  Synthesis of new opioid derivatives with a propellane skeleton and their pharmacology: part 1.,  21  (13): [PMID:21641798] [10.1016/j.bmcl.2011.04.147]

Source

Source(1):

• Scientific Literature