1H-naphtho[1,2-c]chromene-1,4,5-trione

ID: ALA4098262

Chembl Id: CHEMBL4098262

PubChem CID: 71697056

Max Phase: Preclinical

Molecular Formula: C17H8O4

Molecular Weight: 276.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccccc21

Standard InChI:  InChI=1S/C17H8O4/c18-12-7-8-13(19)15-11(12)6-5-10-9-3-1-2-4-14(9)21-17(20)16(10)15/h1-8H

Standard InChI Key:  HFHCEBAWIQEUHF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4098262

   Naphtho[1,2-c]chromene-1,4,5-trione

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: 276.25

Molecular Weight (Monoisotopic): 276.0423

AlogP: 2.88

#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: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.47

Np Likeness Score: 0.84

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. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P..  (2020)  Medicinal chemistry insights into novel CDC25 inhibitors.,  201  [PMID:32603979] [10.1016/j.ejmech.2020.112374]

Source

Source(1):

• Scientific Literature