ID: ALA5219718

Max Phase: Preclinical

Molecular Formula: C18H19FN8O

Molecular Weight: 382.40

Representations

Canonical SMILES:  CC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc32)CCC1

Standard InChI:  InChI=1S/C18H19FN8O/c1-18(5-2-6-18)7-27-15-10(14(20)24-16(21)25-15)12(26-27)8-3-4-9-13(11(8)19)23-17(22)28-9/h3-4H,2,5-7H2,1H3,(H2,22,23)(H4,20,21,24,25)

Standard InChI Key:  JUVAOVBSTMBYPN-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: 382.40

Molecular Weight (Monoisotopic): 382.1666

AlogP: 2.71

#Rotatable Bonds: 3

Polar Surface Area: 147.69

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.73

CX LogP: 2.46

CX LogD: 2.45

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.57

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