SID56317368

ID: ALA1592276

Chembl Id: CHEMBL1592276

PubChem CID: 24979772

Max Phase: Preclinical

Molecular Formula: C22H19F2N3O2

Molecular Weight: 395.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc2ccccc2n1

Standard InChI:  InChI=1S/C22H19F2N3O2/c1-2-27(14-20(28)26-22-17(23)7-5-8-18(22)24)21(29)13-12-16-11-10-15-6-3-4-9-19(15)25-16/h3-13H,2,14H2,1H3,(H,26,28)/b13-12+

Standard InChI Key:  PBYHDIQLFOIFMC-OUKQBFOZSA-N

Alternative Forms

1. Parent:

   

   ALA1592276

   (E)-N-[2-(2,6-difluoroanilino)-2-keto-ethyl]-N-ethyl-3-(2-quinolyl)acrylamide

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: 395.41

Molecular Weight (Monoisotopic): 395.1445

AlogP: 4.01

#Rotatable Bonds: 6

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.38

CX Basic pKa: 3.83

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays