ID: ALA4645126

Max Phase: Preclinical

Molecular Formula: C29H26F2N4O3

Molecular Weight: 516.55

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)NCCOc1cc(Cc2ccc(OC)cc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12

Standard InChI:  InChI=1S/C29H26F2N4O3/c1-3-27(36)32-10-11-38-26-14-18(12-17-4-7-20(37-2)8-5-17)13-23-22(26)16-25(33-23)28-21-9-6-19(29(30)31)15-24(21)34-35-28/h3-9,13-16,29,33H,1,10-12H2,2H3,(H,32,36)(H,34,35)

Standard InChI Key:  UEXSPADOVNZDAB-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: 516.55

Molecular Weight (Monoisotopic): 516.1973

AlogP: 5.93

#Rotatable Bonds: 10

Polar Surface Area: 92.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.46

CX Basic pKa: 1.53

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -0.61

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