ID: ALA4646281

Max Phase: Preclinical

Molecular Formula: C28H24F2N4O2

Molecular Weight: 486.52

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12

Standard InChI:  InChI=1S/C28H24F2N4O2/c1-2-26(35)31-10-11-36-25-14-18(12-17-6-4-3-5-7-17)13-22-21(25)16-24(32-22)27-20-9-8-19(28(29)30)15-23(20)33-34-27/h2-9,13-16,28,32H,1,10-12H2,(H,31,35)(H,33,34)

Standard InChI Key:  DHHJVKCNCRIXRE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 486.52

Molecular Weight (Monoisotopic): 486.1867

AlogP: 5.92

#Rotatable Bonds: 9

Polar Surface Area: 82.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.46

CX Basic pKa: 1.53

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -0.65

References

1. Wang X, Xue G, Pan Z..  (2020)  Design, synthesis and structure-activity relationship of indolylindazoles as potent and selective covalent inhibitors of interleukin-2 inducible T-cell kinase (ITK).,  187  [PMID:31830635] [10.1016/j.ejmech.2019.111918]

Source

Source(1):

• Scientific Literature