ID: ALA4798343

Max Phase: Preclinical

Molecular Formula: C21H18F2N6O4S2

Molecular Weight: 520.54

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ncc(-c2nc3c(N4CCOCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C21H18F2N6O4S2/c1-32-19-15(28-35(30,31)16-3-2-13(22)9-14(16)23)8-12(10-24-19)20-27-17-18(25-11-26-21(17)34-20)29-4-6-33-7-5-29/h2-3,8-11,28H,4-7H2,1H3

Standard InChI Key:  DOBMLLWIKWJZDR-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: 520.54

Molecular Weight (Monoisotopic): 520.0799

AlogP: 3.07

#Rotatable Bonds: 6

Polar Surface Area: 119.43

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.53

CX Basic pKa: 2.52

CX LogP: 3.06

CX LogD: 2.40

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -2.27

References

1. Sun Y,Fu R,Lin S,Zhang J,Ji M,Zhang Y,Wu D,Zhang K,Tian H,Zhang M,Sheng L,Li Y,Jin J,Chen X,Xu H.  (2021)  Discovery of new thieno[2,3-d]pyrimidine and thiazolo[5,4-d]pyrimidine derivatives as orally active phosphoinositide 3-kinase inhibitors.,  29  [PMID:33285407] [10.1016/j.bmc.2020.115890]

Source

Source(1):

• Scientific Literature