ID: ALA4648013

Max Phase: Preclinical

Molecular Formula: C24H25F2N5O2

Molecular Weight: 453.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C/C=C/C(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12

Standard InChI:  InChI=1S/C24H25F2N5O2/c1-31(2)11-4-7-22(32)27-10-12-33-21-6-3-5-18-17(21)14-20(28-18)23-16-9-8-15(24(25)26)13-19(16)29-30-23/h3-9,13-14,24,28H,10-12H2,1-2H3,(H,27,32)(H,29,30)/b7-4+

Standard InChI Key:  RZINFYSMYAHIRU-QPJJXVBHSA-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: 453.49

Molecular Weight (Monoisotopic): 453.1976

AlogP: 4.26

#Rotatable Bonds: 9

Polar Surface Area: 86.04

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.43

CX Basic pKa: 8.81

CX LogP: 3.17

CX LogD: 1.75

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.88

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