ID: ALA5219710

Max Phase: Preclinical

Molecular Formula: C18H22N8O

Molecular Weight: 366.43

Representations

Canonical SMILES:  CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21

Standard InChI:  InChI=1S/C18H22N8O/c1-8(2)6-9(3)26-16-13(15(19)23-17(20)24-16)14(25-26)10-4-5-12-11(7-10)22-18(21)27-12/h4-5,7-9H,6H2,1-3H3,(H2,21,22)(H4,19,20,23,24)/t9-/m0/s1

Standard InChI Key:  CVMZRJQIEUQWJM-VIFPVBQESA-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: 366.43

Molecular Weight (Monoisotopic): 366.1917

AlogP: 2.99

#Rotatable Bonds: 4

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: 13.86

CX Basic pKa: 5.76

CX LogP: 2.74

CX LogD: 2.73

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.76

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