ID: ALA5074957

Max Phase: Preclinical

Molecular Formula: C25H31FN6O2

Molecular Weight: 466.56

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(N(C)C(=O)[C@H](C)N2CCOCC2)cc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2c1F

Standard InChI:  InChI=1S/C25H31FN6O2/c1-13-19(31(4)24(33)14(2)32-5-7-34-8-6-32)10-17-22(20(13)26)28-23(27-17)21-16-9-15-11-25(15,3)12-18(16)29-30-21/h10,14-15H,5-9,11-12H2,1-4H3,(H,27,28)(H,29,30)/t14-,15+,25+/m0/s1

Standard InChI Key:  YJXJVYHWTNXNHX-SKHRDNQBSA-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: 466.56

Molecular Weight (Monoisotopic): 466.2493

AlogP: 3.21

#Rotatable Bonds: 4

Polar Surface Area: 90.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.89

CX Basic pKa: 5.36

CX LogP: 3.16

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -0.92

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