SID7968990

ID: ALA1540272

Chembl Id: CHEMBL1540272

PubChem CID: 5309709

Max Phase: Preclinical

Molecular Formula: C24H24N2O4

Molecular Weight: 404.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2Cc3cccc(C(=O)NC(C)CCc4ccco4)c3C2=O)cc1

Standard InChI:  InChI=1S/C24H24N2O4/c1-16(8-11-20-6-4-14-30-20)25-23(27)21-7-3-5-17-15-26(24(28)22(17)21)18-9-12-19(29-2)13-10-18/h3-7,9-10,12-14,16H,8,11,15H2,1-2H3,(H,25,27)

Standard InChI Key:  RRAHONTZUQKQPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1540272

   N-[4-(furan-2-yl)butan-2-yl]-2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxamide

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: 404.47

Molecular Weight (Monoisotopic): 404.1736

AlogP: 4.20

#Rotatable Bonds: 7

Polar Surface Area: 71.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.74

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays