ID: ALA5220973

Max Phase: Preclinical

Molecular Formula: C16H16N6O

Molecular Weight: 308.35

Representations

Canonical SMILES:  CC(C)n1nc(-c2cc3cccc(O)c3[nH]2)c2c(N)ncnc21

Standard InChI:  InChI=1S/C16H16N6O/c1-8(2)22-16-12(15(17)18-7-19-16)14(21-22)10-6-9-4-3-5-11(23)13(9)20-10/h3-8,20,23H,1-2H3,(H2,17,18,19)

Standard InChI Key:  DWMSSWRQJCJQFL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 308.35

Molecular Weight (Monoisotopic): 308.1386

AlogP: 2.84

#Rotatable Bonds: 2

Polar Surface Area: 105.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.50

CX Basic pKa: 3.69

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -0.53

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]

Source

Source(1):

• Scientific Literature