ID: ALA5090091

Max Phase: Preclinical

Molecular Formula: C25H31N5O2

Molecular Weight: 433.56

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H31N5O2/c1-14(15-6-8-32-9-7-15)24(31)30(3)17-4-5-19-20(11-17)27-23(26-19)22-18-10-16-12-25(16,2)13-21(18)28-29-22/h4-5,11,14-16H,6-10,12-13H2,1-3H3,(H,26,27)(H,28,29)/t14-,16-,25-/m1/s1

Standard InChI Key:  DJGZDTXKQRIOFX-MJBQAUCRSA-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: 433.56

Molecular Weight (Monoisotopic): 433.2478

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: 10.20

CX Basic pKa: 3.96

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -0.49

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