Standard InChI: InChI=1S/C19H20N6O2/c1-26-14-4-2-3-11-9-13(23-16(11)14)17-15-18(20)21-10-22-19(15)25(24-17)12-5-7-27-8-6-12/h2-4,9-10,12,23H,5-8H2,1H3,(H2,20,21,22)
Standard InChI Key: ZEKMMWTXUQTYFE-UHFFFAOYSA-N
Associated Targets(Human)
mTORC1 330 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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PI3-kinase p110-beta subunit 4044 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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PI3-kinase p110-delta subunit 6699 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 364.41
Molecular Weight (Monoisotopic): 364.1648
AlogP: 2.92
#Rotatable Bonds: 3
Polar Surface Area: 103.87
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.61
CX Basic pKa: 3.66
CX LogP: 1.48
CX LogD: 1.48
Aromatic Rings: 4
Heavy Atoms: 27
QED Weighted: 0.58
Np Likeness Score: -0.84
References
1.Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K.. (2022) Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021)., 238 [PMID:35688004][10.1016/j.ejmech.2022.114498]
