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

ID: ALA2297086

Chembl Id: CHEMBL2297086

PubChem CID: 71816475

Max Phase: Preclinical

Molecular Formula: C21H17NO2

Molecular Weight: 315.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2C(=O)CC3c4ccc5ccccc5c4OC32)cc1

Standard InChI:  InChI=1S/C21H17NO2/c1-13-6-9-15(10-7-13)22-19(23)12-18-17-11-8-14-4-2-3-5-16(14)20(17)24-21(18)22/h2-11,18,21H,12H2,1H3

Standard InChI Key:  ZVIQOTVYEXMPTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2297086

   9-p-Tolyl-6b,7,9,9a-tetrahydro-10-oxa-9-aza-pentaleno[2,1-a]naphthalene-8-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: 315.37

Molecular Weight (Monoisotopic): 315.1259

AlogP: 4.39

#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: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 0.09

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