SID26661134

ID: ALA1349353

Chembl Id: CHEMBL1349353

PubChem CID: 16682183

Max Phase: Preclinical

Molecular Formula: C25H24ClFN2O4

Molecular Weight: 470.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1

Standard InChI:  InChI=1S/C25H24ClFN2O4/c1-15(2)23(31)29-11-9-24(10-12-29)25(22(30)19-13-18(27)7-8-21(19)32-24)14-20(28-33-25)16-3-5-17(26)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3

Standard InChI Key:  DRFRKBFXLIYSKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1349353

   CID 16682183

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: 470.93

Molecular Weight (Monoisotopic): 470.1409

AlogP: 4.63

#Rotatable Bonds: 2

Polar Surface Area: 68.20

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.15

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -0.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays