ID: ALA5219526

Max Phase: Preclinical

Molecular Formula: C12H8N4OS2

Molecular Weight: 288.36

Representations

Canonical SMILES:  O=C1NC(=S)S/C1=C\c1cnn(-c2cccnc2)c1

Standard InChI:  InChI=1S/C12H8N4OS2/c17-11-10(19-12(18)15-11)4-8-5-14-16(7-8)9-2-1-3-13-6-9/h1-7H,(H,15,17,18)/b10-4-

Standard InChI Key:  XITDUDYYAZYCHU-WMZJFQQLSA-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: 5.21

CX Basic pKa: 4.60

CX LogP: 1.06

CX LogD: -0.22

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -2.58

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