9-Phenyl-6b,7,9,9a-tetrahydro-10-oxa-9-azapentaleno[2,1-a]naphthalen-8-one

ID: ALA2297085

Chembl Id: CHEMBL2297085

PubChem CID: 71816476

Max Phase: Preclinical

Molecular Formula: C20H15NO2

Molecular Weight: 301.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC2c3ccc4ccccc4c3OC2N1c1ccccc1

Standard InChI:  InChI=1S/C20H15NO2/c22-18-12-17-16-11-10-13-6-4-5-9-15(13)19(16)23-20(17)21(18)14-7-2-1-3-8-14/h1-11,17,20H,12H2

Standard InChI Key:  SSSUQGBMKUJVTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2297085

   14-Phenyl-16-oxa-14-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-13-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: 301.35

Molecular Weight (Monoisotopic): 301.1103

AlogP: 4.08

#Rotatable Bonds: 1

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: 0.25

References

1. Soman SS, Thaker TH.  (2013)  Synthesis of tetracyclic aza-/oxa-naphthalen-8-ones and their antimicrobial activity,  22  (9): [10.1007/s00044-012-0425-z]

Source

Source(1):

• Scientific Literature