ID: ALA4207531

Max Phase: Preclinical

Molecular Formula: C26H25FN8O6S

Molecular Weight: 498.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.O=S(=O)(O)O

Standard InChI:  InChI=1S/C26H23FN8O2.H2O4S/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37;1-5(2,3)4/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33);(H2,1,2,3,4)

Standard InChI Key:  RGIPSTHMPKGWBL-UHFFFAOYSA-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: 498.52

Molecular Weight (Monoisotopic): 498.1928

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 136.77

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.23

CX Basic pKa: 5.22

CX LogP: 3.83

CX LogD: 3.82

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.21

References

1. Kawahata W, Asami T, Kiyoi T, Irie T, Taniguchi H, Asamitsu Y, Inoue T, Miyake T, Sawa M..  (2018)  Design and Synthesis of Novel Amino-triazine Analogues as Selective Bruton's Tyrosine Kinase Inhibitors for Treatment of Rheumatoid Arthritis.,  61  (19): [PMID:30216722] [10.1021/acs.jmedchem.8b01147]

Source

Source(1):

• Scientific Literature