ID: ALA4644905

Max Phase: Preclinical

Molecular Formula: C23H20F2N4O2

Molecular Weight: 422.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)NC1(COc2cccc3[nH]c(-c4n[nH]c5cc(C(F)F)ccc45)cc23)CC1

Standard InChI:  InChI=1S/C23H20F2N4O2/c1-2-20(30)27-23(8-9-23)12-31-19-5-3-4-16-15(19)11-18(26-16)21-14-7-6-13(22(24)25)10-17(14)28-29-21/h2-7,10-11,22,26H,1,8-9,12H2,(H,27,30)(H,28,29)

Standard InChI Key:  WIRPZTWYUNGGCT-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: 422.44

Molecular Weight (Monoisotopic): 422.1554

AlogP: 4.86

#Rotatable Bonds: 7

Polar Surface Area: 82.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.42

CX Basic pKa: 1.53

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.46

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