1,2,10-trimethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-8,11-dione

ID: ALA4203217

Chembl Id: CHEMBL4203217

PubChem CID: 10689393

Max Phase: Preclinical

Molecular Formula: C20H19NO5

Molecular Weight: 353.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1=CC(=O)c2cc3c4c(cc(OC)c(OC)c4c2C1=O)CCN3C

Standard InChI:  InChI=1S/C20H19NO5/c1-21-6-5-10-7-15(25-3)20(26-4)18-16(10)12(21)8-11-13(22)9-14(24-2)19(23)17(11)18/h7-9H,5-6H2,1-4H3

Standard InChI Key:  LOVFEXLCRYBVRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4203217

   Isocorydione

Molecule Features

Natural Product: Yes

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: 353.37

Molecular Weight (Monoisotopic): 353.1263

AlogP: 2.76

#Rotatable Bonds: 3

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.26

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: 1.40

References

1. Yan Q, Li R, Xin A, Han Y, Zhang Y, Liu J, Li W, Di D..  (2017)  Design, synthesis, and anticancer properties of isocorydine derivatives.,  25  (24): [PMID:29103873] [10.1016/j.bmc.2017.10.027]

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]

Source

Source(1):

• Scientific Literature