Canthin-6-one

ID: ALA507845

Chembl Id: CHEMBL507845

PubChem CID: 44559621

Max Phase: Preclinical

Molecular Formula: C14H10N2O

Molecular Weight: 222.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=CC2=NC=CC3c4ccccc4N1C23

Standard InChI:  InChI=1S/C14H10N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8,10,14H

Standard InChI Key:  YCRMDHGBQRNNPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA507845

   1,6-Diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,10,12,14-hexaen-2-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: 222.25

Molecular Weight (Monoisotopic): 222.0793

AlogP: 2.02

#Rotatable Bonds: 0

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.59

CX LogP: 1.68

CX LogD: 1.62

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: 0.84

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

2. Bai R, Yao C, Zhong Z, Ge J, Bai Z, Ye X, Xie T, Xie Y..  (2021)  Discovery of natural anti-inflammatory alkaloids: Potential leads for the drug discovery for the treatment of inflammation.,  213  [PMID:33454546] [10.1016/j.ejmech.2021.113165]

3. Mishra SK, Tripathi G, Kishore N, Singh RK, Singh A, Tiwari VK..  (2017)  Drug development against tuberculosis: Impact of alkaloids.,  137  [PMID:28628823] [10.1016/j.ejmech.2017.06.005]

Source

Source(1):

• Scientific Literature