ID: ALA5220851

Max Phase: Preclinical

Molecular Formula: C12H8N4OS2

Molecular Weight: 288.36

Representations

Canonical SMILES:  O=C1NC(=S)S/C1=C\c1ccn(-c2ccccn2)n1

Standard InChI:  InChI=1S/C12H8N4OS2/c17-11-9(19-12(18)14-11)7-8-4-6-16(15-8)10-3-1-2-5-13-10/h1-7H,(H,14,17,18)/b9-7-

Standard InChI Key:  YSPVLADFQCURFJ-CLFYSBASSA-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: 288.36

Molecular Weight (Monoisotopic): 288.0140

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 59.81

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.93

CX Basic pKa: 1.50

CX LogP: 2.44

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -2.47

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