ID: ALA3212285

Max Phase: Preclinical

Molecular Formula: C22H22FN3O3

Molecular Weight: 395.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21

Standard InChI:  InChI=1S/C22H22FN3O3/c1-14(2)10-11-26-18-9-4-3-8-17(18)20(27)19(22(26)29)21(28)25-24-13-15-6-5-7-16(23)12-15/h3-9,12-14,27H,10-11H2,1-2H3,(H,25,28)/b24-13+

Standard InChI Key:  QUYKXWYESZVGPC-ZMOGYAJESA-N

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

Properties

Molecular Weight: 395.43

Molecular Weight (Monoisotopic): 395.1645

AlogP: 3.66

#Rotatable Bonds: 6

Polar Surface Area: 83.69

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.25

CX Basic pKa: 1.37

CX LogP: 3.38

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.35

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays