4H-Benzo[h]naphtho[1,2-c]chromene-1,4,14-trione

ID: ALA4093222

Chembl Id: CHEMBL4093222

PubChem CID: 137653741

Max Phase: Preclinical

Molecular Formula: C21H10O4

Molecular Weight: 326.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2c3ccccc3ccc12

Standard InChI:  InChI=1S/C21H10O4/c22-16-9-10-17(23)18-15(16)8-7-13-14-6-5-11-3-1-2-4-12(11)20(14)25-21(24)19(13)18/h1-10H

Standard InChI Key:  BAKYVKJVQXJPSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4093222

   ---

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: 326.31

Molecular Weight (Monoisotopic): 326.0579

AlogP: 4.03

#Rotatable Bonds: ┄

Polar Surface Area: 64.35

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: 0.81

References

1. Zwergel C, Czepukojc B, Evain-Bana E, Xu Z, Stazi G, Mori M, Patsilinakos A, Mai A, Botta B, Ragno R, Bagrel D, Kirsch G, Meiser P, Jacob C, Montenarh M, Valente S..  (2017)  Novel coumarin- and quinolinone-based polycycles as cell division cycle 25-A and -C phosphatases inhibitors induce proliferation arrest and apoptosis in cancer cells.,  134  [PMID:28431339] [10.1016/j.ejmech.2017.04.012]

2. Zhang L, Zhang G, Xu S, Song Y..  (2021)  Recent advances of quinones as a privileged structure in drug discovery.,  223  [PMID:34153576] [10.1016/j.ejmech.2021.113632]

Source

Source(1):

• Scientific Literature