(S)-N-(2-Methoxy-5-(4-((1-pivaloylpyrrolidin-3-yl)amino)quinazolin-6-yl)pyridin-3-yl)methanesulfonamide

ID: ALA4513335

PubChem CID: 155538979

Max Phase: Preclinical

Molecular Formula: C24H30N6O4S

Molecular Weight: 498.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C(C)(C)C)C4)c3c2)cc1NS(C)(=O)=O

Standard InChI:  InChI=1S/C24H30N6O4S/c1-24(2,3)23(31)30-9-8-17(13-30)28-21-18-10-15(6-7-19(18)26-14-27-21)16-11-20(29-35(5,32)33)22(34-4)25-12-16/h6-7,10-12,14,17,29H,8-9,13H2,1-5H3,(H,26,27,28)/t17-/m0/s1

Standard InChI Key:  FSWRVDCJZOTPMV-KRWDZBQOSA-N

Molfile:  

 
     RDKit          2D

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 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513335

   ---

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: 498.61

Molecular Weight (Monoisotopic): 498.2049

AlogP: 3.13

#Rotatable Bonds: 6

Polar Surface Area: 126.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.78

CX Basic pKa: 4.75

CX LogP: 1.73

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -1.62

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