ID: ALA5271514

Max Phase: Preclinical

Molecular Formula: C25H23ClN6O2

Molecular Weight: 474.95

Representations

Canonical SMILES:  C=C(Cl)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1

Standard InChI:  InChI=1S/C25H23ClN6O2/c1-16(26)25(33)31-13-11-18(12-14-31)32-24-21(23(27)28-15-29-24)22(30-32)17-7-9-20(10-8-17)34-19-5-3-2-4-6-19/h2-10,15,18H,1,11-14H2,(H2,27,28,29)

Standard InChI Key:  HYSQRQXYKYBYQW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 474.95

Molecular Weight (Monoisotopic): 474.1571

AlogP: 4.78

#Rotatable Bonds: 5

Polar Surface Area: 99.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.07

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -0.90

References

1. Liu XJ, Xu-Liu, Pang XJ, -Ying Yuan X, Yu GX, Li YR, Guan YF, Zhang YB, Song J, Zhang QR, Zhang SY..  (2021)  Progress in the development of small molecular inhibitors of the Bruton's tyrosine kinase (BTK) as a promising cancer therapy.,  47  [PMID:34479103] [10.1016/j.bmc.2021.116358]

Source

Source(1):

• Scientific Literature