ID: ALA1836520

Max Phase: Preclinical

Molecular Formula: C12H11N3O4S

Molecular Weight: 293.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1nc(OC)nc(Sc2ccccc2C(=O)O)n1

Standard InChI:  InChI=1S/C12H11N3O4S/c1-18-10-13-11(19-2)15-12(14-10)20-8-6-4-3-5-7(8)9(16)17/h3-6H,1-2H3,(H,16,17)

Standard InChI Key:  KZECJZWSORBJKZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 293.30

Molecular Weight (Monoisotopic): 293.0470

AlogP: 1.74

#Rotatable Bonds: 5

Polar Surface Area: 94.43

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.20

CX Basic pKa:

CX LogP: 3.42

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -0.91

References

1. Sosič I, Mirković B, Turk S, Štefaneb B, Kos J, Gobec S..  (2011)  Discovery and kinetic evaluation of 6-substituted 4-benzylthio-1,3,5-triazin-2(1H)-ones as inhibitors of cathepsin B.,  46  (9): [PMID:21849222] [10.1016/j.ejmech.2011.08.005]

2. Pogorelčnik B, Janežič M, Sosič I, Gobec S, Solmajer T, Perdih A..  (2015)  4,6-Substituted-1,3,5-triazin-2(1H)-ones as monocyclic catalytic inhibitors of human DNA topoisomerase IIα targeting the ATP binding site.,  23  (15): [PMID:26183545] [10.1016/j.bmc.2015.06.049]

Source

Source(1):

• Scientific Literature