SID26725375

ID: ALA1433265

Chembl Id: CHEMBL1433265

PubChem CID: 16745597

Max Phase: Preclinical

Molecular Formula: C27H26N2O6S

Molecular Weight: 506.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1

Standard InChI:  InChI=1S/C27H26N2O6S/c1-27(35-26(33)22-9-6-14-36-22)23(30)16-18-15-20(8-5-10-24(31)34-2)29(17-21(18)25(27)32)13-11-19-7-3-4-12-28-19/h3-4,6-7,9,12,14-17H,5,8,10-11,13H2,1-2H3

Standard InChI Key:  DIWGMDFOFPWMEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1433265

   2-Thiophenecarboxylic acid [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-[2-(2-pyridinyl)ethyl]-7-isoquinolinyl] ester

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: 506.58

Molecular Weight (Monoisotopic): 506.1512

AlogP: 3.81

#Rotatable Bonds: 9

Polar Surface Area: 102.87

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.41

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: 0.07

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays