N-(5-(2-Amino-4-methyl-8-((tetrahydro-2H-pyran-4-yl)oxy)-quinazolin-6-yl)-2-methoxypyridin-3-yl)-2,4-difluorobenzenesulfonamide

ID: ALA4166144

Chembl Id: CHEMBL4166144

PubChem CID: 135197643

Max Phase: Preclinical

Molecular Formula: C26H25F2N5O5S

Molecular Weight: 557.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C26H25F2N5O5S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)38-18-5-7-37-8-6-18)16-10-21(25(36-2)30-13-16)33-39(34,35)23-4-3-17(27)12-20(23)28/h3-4,9-13,18,33H,5-8H2,1-2H3,(H2,29,31,32)

Standard InChI Key:  FEHPMLVVSQNYOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4166144

   ---

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

Calculated Properties

Molecular Weight: 557.58

Molecular Weight (Monoisotopic): 557.1544

AlogP: 4.23

#Rotatable Bonds: 7

Polar Surface Area: 138.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.58

CX Basic pKa: 4.93

CX LogP: 2.85

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -1.25

References

1. Lin S, Wang C, Ji M, Wu D, Lv Y, Zhang K, Dong Y, Jin J, Chen J, Zhang J, Sheng L, Li Y, Chen X, Xu H..  (2018)  Discovery and Optimization of 2-Amino-4-methylquinazoline Derivatives as Highly Potent Phosphatidylinositol 3-Kinase Inhibitors for Cancer Treatment.,  61  (14): [PMID:29927604] [10.1021/acs.jmedchem.8b00416]

2. Lin S, Jin J, Liu Y, Tian H, Zhang Y, Fu R, Zhang J, Wang M, Du T, Ji M, Wu D, Zhang K, Sheng L, Li Y, Chen X, Xu H..  (2019)  Discovery of 4-Methylquinazoline Based PI3K Inhibitors for the Potential Treatment of Idiopathic Pulmonary Fibrosis.,  62  (19): [PMID:31335136] [10.1021/acs.jmedchem.9b00969]

Source

Source(1):

• Scientific Literature