(S)-tert-Butyl-3-((6-(6-methoxy-5-(methylsulfonamido)pyridin-3-yl)quinazolin-4-yl)amino)pyrrolidine-1-carboxylate

ID: ALA4554487

PubChem CID: 155555936

Max Phase: Preclinical

Molecular Formula: C24H30N6O5S

Molecular Weight: 514.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H30N6O5S/c1-24(2,3)35-23(31)30-9-8-17(13-30)28-21-18-10-15(6-7-19(18)26-14-27-21)16-11-20(29-36(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:  LMEIKUSQLBXRBP-KRWDZBQOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554487

   ---

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: 514.61

Molecular Weight (Monoisotopic): 514.1998

AlogP: 3.49

#Rotatable Bonds: 6

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: 4.75

CX LogP: 1.60

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -1.53

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