ID: ALA4863078

Max Phase: Preclinical

Molecular Formula: C26H25N5O3

Molecular Weight: 455.52

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1

Standard InChI:  InChI=1S/C26H25N5O3/c1-2-22(32)30-14-12-17(13-15-30)21-16-28-31-24(25(27)33)23(29-26(21)31)18-8-10-20(11-9-18)34-19-6-4-3-5-7-19/h2-11,16-17,29H,1,12-15H2,(H2,27,33)

Standard InChI Key:  MUSDVFBSNCGDJV-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: 455.52

Molecular Weight (Monoisotopic): 455.1957

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 105.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.95

CX Basic pKa: 0.29

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.71

References

1. Zhang D, Xu G, Zhao J, Wang Y, Wu X, He X, Li W, Zhang S, Yang S, Ma C, Jiang Y, Ding Q..  (2021)  Structure-activity relationship investigation for imidazopyrazole-3-carboxamide derivatives as novel selective inhibitors of Bruton's tyrosine kinase.,  225  [PMID:34391034] [10.1016/j.ejmech.2021.113724]

Source

Source(1):

• Scientific Literature