N-(2-Methoxy-5-(4-((1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)amino)quinazolin-6-yl)pyridin-3-yl)methanesulfonamide

ID: ALA4552869

PubChem CID: 155556396

Max Phase: Preclinical

Molecular Formula: C26H32N6O5S

Molecular Weight: 540.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2ccc3ncnc(NC4CCN(C(=O)C5CCOCC5)CC4)c3c2)cc1NS(C)(=O)=O

Standard InChI:  InChI=1S/C26H32N6O5S/c1-36-25-23(31-38(2,34)35)14-19(15-27-25)18-3-4-22-21(13-18)24(29-16-28-22)30-20-5-9-32(10-6-20)26(33)17-7-11-37-12-8-17/h3-4,13-17,20,31H,5-12H2,1-2H3,(H,28,29,30)

Standard InChI Key:  MGDVTCQNJBFWSE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.9061   -3.1119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   -3.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145   -5.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5723   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
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  4 14  1  0
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 31 32  1  0
 31 33  2  0
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 34 35  1  0
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 36 37  1  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552869

   ---

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: 540.65

Molecular Weight (Monoisotopic): 540.2155

AlogP: 2.90

#Rotatable Bonds: 7

Polar Surface Area: 135.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.78

CX Basic pKa: 4.76

CX LogP: 0.41

CX LogD: 0.27

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.46

Np Likeness Score: -1.41

References

1. Hei YY, Zhang SQ, Feng Y, Wang J, Duan W, Zhang H, Mao S, Sun H, Xin M..  (2019)  Alkylsulfonamide-containing quinazoline derivatives as potent and orally bioavailable PI3Ks inhibitors.,  27  (20): [PMID:31176568] [10.1016/j.bmc.2019.05.043]

Source

Source(1):

• Scientific Literature