ID: ALA5088468

Max Phase: Preclinical

Molecular Formula: C24H27F2N5O2

Molecular Weight: 455.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C(=O)C(F)(F)C1CCOCC1)c1ccc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2c1

Standard InChI:  InChI=1S/C24H27F2N5O2/c1-23-11-14(23)9-16-19(12-23)29-30-20(16)21-27-17-4-3-15(10-18(17)28-21)31(2)22(32)24(25,26)13-5-7-33-8-6-13/h3-4,10,13-14H,5-9,11-12H2,1-2H3,(H,27,28)(H,29,30)/t14-,23-/m1/s1

Standard InChI Key:  ZTCSRGGUNMAVLI-QKFKETGDSA-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: 455.51

Molecular Weight (Monoisotopic): 455.2133

AlogP: 4.10

#Rotatable Bonds: 4

Polar Surface Area: 86.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.17

CX Basic pKa: 3.91

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -0.54

References

1. Abdel-Magid AF..  (2021)  Dual Inhibition of IL-2-Inducible T-Cell Kinase (ITK) and Tropomyosin Receptor Kinase A (TRKA) as Potential Treatment for Atopic Dermatitis and Other Inflammatory and Autoimmune Diseases.,  12  (12.0): [PMID:34917248] [10.1021/acsmedchemlett.1c00619]

Source

Source(1):

• Scientific Literature