ID: ALA5220948

Max Phase: Preclinical

Molecular Formula: C17H18N8OS

Molecular Weight: 382.45

Representations

Canonical SMILES:  CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CSC1

Standard InChI:  InChI=1S/C17H18N8OS/c1-17(6-27-7-17)5-25-14-11(13(18)22-15(19)23-14)12(24-25)8-2-3-10-9(4-8)21-16(20)26-10/h2-4H,5-7H2,1H3,(H2,20,21)(H4,18,19,22,23)

Standard InChI Key:  YTOAJUIMCNAYNE-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: 382.45

Molecular Weight (Monoisotopic): 382.1324

AlogP: 2.13

#Rotatable Bonds: 3

Polar Surface Area: 147.69

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.86

CX Basic pKa: 5.77

CX LogP: 1.83

CX LogD: 1.82

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -0.86

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