5-allyl-N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

ID: ALA5094945

Chembl Id: CHEMBL5094945

PubChem CID: 155464307

Max Phase: Preclinical

Molecular Formula: C25H21F3N2O3

Molecular Weight: 454.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1cc(C(=O)NC2c3ccc(C)cc3Oc3cccc(C)c32)c(=O)[nH]c1C(F)(F)F

Standard InChI:  InChI=1S/C25H21F3N2O3/c1-4-6-15-12-17(24(32)30-22(15)25(26,27)28)23(31)29-21-16-10-9-13(2)11-19(16)33-18-8-5-7-14(3)20(18)21/h4-5,7-12,21H,1,6H2,2-3H3,(H,29,31)(H,30,32)

Standard InChI Key:  CIOUVUWLYLKMHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094945

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 454.45

Molecular Weight (Monoisotopic): 454.1504

AlogP: 5.36

#Rotatable Bonds: 4

Polar Surface Area: 71.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.62

CX Basic pKa:

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.38

References

1.  (2021)  Modulators of hsd17b13 and methods of use thereof, 

Source

Source(1):

• Patent Bioactivity Data