SID501015

ID: ALA2003623

Chembl Id: CHEMBL2003623

Cas Number: 4921-33-9

PubChem CID: 369853

Max Phase: Preclinical

Molecular Formula: C20H16ClNO6

Molecular Weight: 401.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)C(C(=O)C(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)C1

Standard InChI:  InChI=1S/C20H16ClNO6/c1-20(2)7-11(23)13(12(24)8-20)18(27)19(28)22-15-14(21)16(25)9-5-3-4-6-10(9)17(15)26/h3-6,13H,7-8H2,1-2H3,(H,22,28)

Standard InChI Key:  YEOQJIQIIMGULX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2003623

   N-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoacetamide

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: 401.80

Molecular Weight (Monoisotopic): 401.0666

AlogP: 1.78

#Rotatable Bonds: 3

Polar Surface Area: 114.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.91

CX Basic pKa:

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -0.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays