ID: ALA4285153

Max Phase: Preclinical

Molecular Formula: C26H28N2O3

Molecular Weight: 416.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1

Standard InChI:  InChI=1S/C26H28N2O3/c1-3-30-24-10-13-28-23(16-24)17-31-26-7-6-20(18(2)29)15-25(26)22-5-4-19-8-11-27-12-9-21(19)14-22/h4-7,10,13-16,27H,3,8-9,11-12,17H2,1-2H3

Standard InChI Key:  HFPHJFBAGWOOFH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 416.52

Molecular Weight (Monoisotopic): 416.2100

AlogP: 4.62

#Rotatable Bonds: 7

Polar Surface Area: 60.45

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.92

CX LogP: 3.69

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.65

References

1. Barker MD, Liddle J, Atkinson FL, Wilson DM, Dickson MC, Ramirez-Molina C, Lewis H, Davis RP, Somers DO, Neu M, Jones E, Watson R..  (2018)  Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease.,  28  (21): [PMID:30249354] [10.1016/j.bmcl.2018.09.022]

Source

Source(1):

• Scientific Literature