2,4-difluoro-N-(2-methoxy-5-(4-methyl-8-(2-(pyrrolidin-1-yl)ethoxy)quinazolin-6-yl)pyridin-3-yl)benzenesulfonamide

ID: ALA4548696

PubChem CID: 135197618

Max Phase: Preclinical

Molecular Formula: C27H27F2N5O4S

Molecular Weight: 555.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2cc(OCCN3CCCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C27H27F2N5O4S/c1-17-21-11-18(13-24(26(21)32-16-31-17)38-10-9-34-7-3-4-8-34)19-12-23(27(37-2)30-15-19)33-39(35,36)25-6-5-20(28)14-22(25)29/h5-6,11-16,33H,3-4,7-10H2,1-2H3

Standard InChI Key:  CWUWUTZYVVHSIQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548696

   ---

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

Calculated Properties

Molecular Weight: 555.61

Molecular Weight (Monoisotopic): 555.1752

AlogP: 4.56

#Rotatable Bonds: 9

Polar Surface Area: 106.54

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.58

CX Basic pKa: 9.05

CX LogP: 2.18

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.73

References

1. 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