ID: ALA4097689

Max Phase: Preclinical

Molecular Formula: C26H23N7O6S

Molecular Weight: 561.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)ncc2[N+](=O)[O-])c1

Standard InChI:  InChI=1S/C26H23N7O6S/c1-3-24(34)28-19-5-4-6-20(15-19)29-25-23(33(35)36)16-27-26(31-25)30-17-7-9-18(10-8-17)32-40(37,38)22-13-11-21(39-2)12-14-22/h3-16,32H,1H2,2H3,(H,28,34)(H2,27,29,30,31)

Standard InChI Key:  OZAVAIUFXCUDIZ-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: 561.58

Molecular Weight (Monoisotopic): 561.1431

AlogP: 4.81

#Rotatable Bonds: 11

Polar Surface Area: 177.48

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.51

CX Basic pKa: 1.94

CX LogP: 5.77

CX LogD: 5.74

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -1.50

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