ID: ALA4878090

Max Phase: Preclinical

Molecular Formula: C27H25N5O3

Molecular Weight: 467.53

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C27H25N5O3/c1-2-6-23(33)31-15-13-18(14-16-31)22-17-29-32-25(26(28)34)24(30-27(22)32)19-9-11-21(12-10-19)35-20-7-4-3-5-8-20/h3-5,7-12,17-18,30H,13-16H2,1H3,(H2,28,34)

Standard InChI Key:  ZZQMSKHNPZIQCU-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: 467.53

Molecular Weight (Monoisotopic): 467.1957

AlogP: 3.95

#Rotatable Bonds: 5

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: 0.16

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.73

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