SID22402724

ID: ALA1447565

Chembl Id: CHEMBL1447565

PubChem CID: 4014953

Max Phase: Preclinical

Molecular Formula: C21H22F3N3O5S

Molecular Weight: 485.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C21H22F3N3O5S/c1-2-27(16-8-10-33(30,31)13-16)18(28)12-32-20(29)17-7-4-9-25-19(17)26-15-6-3-5-14(11-15)21(22,23)24/h3-7,9,11,16H,2,8,10,12-13H2,1H3,(H,25,26)

Standard InChI Key:  JFLMIPBPOKEBOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1447565

   [2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

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: 485.48

Molecular Weight (Monoisotopic): 485.1232

AlogP: 3.04

#Rotatable Bonds: 7

Polar Surface Area: 105.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.52

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -2.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays