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

ID: ALA1797684

Chembl Id: CHEMBL1797684

PubChem CID: 53307791

Max Phase: Preclinical

Molecular Formula: C20H25NO2

Molecular Weight: 311.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1

Standard InChI:  InChI=1S/C20H25NO2/c22-16-4-3-15-10-19-6-5-17(23)11-20(19,18(15)9-16)7-8-21(13-19)12-14-1-2-14/h3-4,9,14,22H,1-2,5-8,10-13H2

Standard InChI Key:  URRUFILTYRZJKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1797684

   11-(Cyclopropylmethyl)-4-hydroxy-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: 311.43

Molecular Weight (Monoisotopic): 311.1885

AlogP: 3.04

#Rotatable Bonds: 2

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: 9.90

CX Basic pKa: 9.23

CX LogP: 2.28

CX LogD: 0.84

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: 1.01

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