Standard InChI: InChI=1S/C18H18N6O2/c19-17-14-16(12-8-10-2-1-3-13(25)15(10)22-12)23-24(18(14)21-9-20-17)11-4-6-26-7-5-11/h1-3,8-9,11,22,25H,4-7H2,(H2,19,20,21)
Standard InChI Key: FPBHABZEDHGIJO-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: 350.38
Molecular Weight (Monoisotopic): 350.1491
AlogP: 2.61
#Rotatable Bonds: 2
Polar Surface Area: 114.87
Molecular Species: NEUTRAL
HBA: 7
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.50
CX Basic pKa: 3.66
CX LogP: 1.34
CX LogD: 1.34
Aromatic Rings: 4
Heavy Atoms: 26
QED Weighted: 0.51
Np Likeness Score: -0.59
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]
