ID: ALA4175428

Max Phase: Preclinical

Molecular Formula: C26H24N6O3

Molecular Weight: 468.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC#CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1

Standard InChI:  InChI=1S/C26H24N6O3/c1-2-7-22(33)30-15-6-8-19(16-30)32-25-23(24(27)28-17-29-25)31(26(32)34)18-11-13-21(14-12-18)35-20-9-4-3-5-10-20/h3-5,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/t19-/m1/s1

Standard InChI Key:  BYZCNAKZYXERPN-LJQANCHMSA-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: 468.52

Molecular Weight (Monoisotopic): 468.1910

AlogP: 3.14

#Rotatable Bonds: 4

Polar Surface Area: 108.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.33

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.64

References

1. Liang C, Tian D, Ren X, Ding S, Jia M, Xin M, Thareja S..  (2018)  The development of Bruton's tyrosine kinase (BTK) inhibitors from 2012 to 2017: A mini-review.,  151  [PMID:29631132] [10.1016/j.ejmech.2018.03.062]

Source

Source(1):

• Scientific Literature