ID: ALA4646367

Max Phase: Preclinical

Molecular Formula: C29H23F5N4O2

Molecular Weight: 554.52

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)NCCOc1cc(Cc2cccc(C(F)(F)F)c2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12

Standard InChI:  InChI=1S/C29H23F5N4O2/c1-2-26(39)35-8-9-40-25-13-17(10-16-4-3-5-19(11-16)29(32,33)34)12-22-21(25)15-24(36-22)27-20-7-6-18(28(30)31)14-23(20)37-38-27/h2-7,11-15,28,36H,1,8-10H2,(H,35,39)(H,37,38)

Standard InChI Key:  FQEVROYETXSXEO-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: 554.52

Molecular Weight (Monoisotopic): 554.1741

AlogP: 6.94

#Rotatable Bonds: 9

Polar Surface Area: 82.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.46

CX Basic pKa: 1.53

CX LogP: 6.33

CX LogD: 6.33

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: -0.86

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