SID14736164

ID: ALA1327816

Chembl Id: CHEMBL1327816

Cas Number: 352553-53-8

PubChem CID: 1895639

Max Phase: Preclinical

Molecular Formula: C19H10O4

Molecular Weight: 302.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(=O)c2c(C(=O)c3ccccc3)coc2-c2ccccc21

Standard InChI:  InChI=1S/C19H10O4/c20-16(11-6-2-1-3-7-11)14-10-23-19-13-9-5-4-8-12(13)17(21)18(22)15(14)19/h1-10H

Standard InChI Key:  WRIVUQGWNCNNGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1327816

   3-Benzoylnaphtho[1,2-b]furan-4,5-dione

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: 302.29

Molecular Weight (Monoisotopic): 302.0579

AlogP: 3.56

#Rotatable Bonds: 2

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: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: 0.47

References

1. PubChem BioAssay data set, 

2. Collins JC, Armstrong A, Chapman KL, Cordingley HC, Jaxa-Chamiec AA, Judd KE, Mann DJ, Scott KA, Tralau-Stewart CJ, Low CMR.  (2013)  Prospective use of molecular field points in ligand-based virtual screening: efficient identification of new reversible Cdc25 inhibitors,  4  (8): [10.1039/C3MD00047H]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays