ID: ALA4851740

Max Phase: Preclinical

Molecular Formula: C25H25N5O2

Molecular Weight: 427.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3nc[nH]c3n2)c1C

Standard InChI:  InChI=1S/C25H25N5O2/c1-16-4-3-5-20(17(16)2)21-14-22(23-24(29-21)27-15-26-23)28-19-8-6-18(7-9-19)25(31)30-10-12-32-13-11-30/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,28,29)

Standard InChI Key:  DDGBHFOXCRLELX-UHFFFAOYSA-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: 427.51

Molecular Weight (Monoisotopic): 427.2008

AlogP: 4.46

#Rotatable Bonds: 4

Polar Surface Area: 83.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.06

CX Basic pKa: 3.69

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.20

References

1. Krajčovičová S, Jorda R, Vanda D, Soural M, Kryštof V..  (2021)  1,4,6-Trisubstituted imidazo[4,5-c]pyridines as inhibitors of Bruton's tyrosine kinase.,  211  [PMID:33340912] [10.1016/j.ejmech.2020.113094]

Source

Source(1):

• Scientific Literature