SID26667070

ID: ALA1472131

Chembl Id: CHEMBL1472131

Cas Number: 12226-96-9

PubChem CID: 87935

Max Phase: Preclinical

Molecular Formula: C20H24N2O2

Molecular Weight: 324.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O

Standard InChI:  InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3

Standard InChI Key:  DXWHZJXKTHGHQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1472131

   2-Butyl-6-(butylamino)-1H-benz(de)isoquinoline-1,3(2H)-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: 324.42

Molecular Weight (Monoisotopic): 324.1838

AlogP: 4.45

#Rotatable Bonds: 7

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.35

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

2. Zhang Y, Feng S, Wu Q, Wang K, Yi X, Wang H, Pan Y.  (2011)  Microwave-assisted synthesis and evaluation of naphthalimides derivatives as free radical scavengers,  20  (6): [10.1007/s00044-010-9384-4]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays