ID: ALA4103300

Max Phase: Preclinical

Molecular Formula: C26H23ClN6O3S

Molecular Weight: 535.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)ncc2Cl)c1

Standard InChI:  InChI=1S/C26H23ClN6O3S/c1-3-24(34)29-20-5-4-6-21(15-20)30-25-23(27)16-28-26(32-25)31-18-9-11-19(12-10-18)33-37(35,36)22-13-7-17(2)8-14-22/h3-16,33H,1H2,2H3,(H,29,34)(H2,28,30,31,32)

Standard InChI Key:  JKXBBWRXKIOMIG-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: 535.03

Molecular Weight (Monoisotopic): 534.1241

AlogP: 5.85

#Rotatable Bonds: 9

Polar Surface Area: 125.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.42

CX Basic pKa: 2.92

CX LogP: 5.80

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -1.54

References

1. Liu H, Qu M, Xu L, Han X, Wang C, Shu X, Yao J, Liu K, Peng J, Li Y, Ma X..  (2017)  Design and synthesis of sulfonamide-substituted diphenylpyrimidines (SFA-DPPYs) as potent Bruton's tyrosine kinase (BTK) inhibitors with improved activity toward B-cell lymphoblastic leukemia.,  135  [PMID:28432946] [10.1016/j.ejmech.2017.04.037]

Source

Source(1):

• Scientific Literature