ID: ALA1836513

Max Phase: Preclinical

Molecular Formula: C14H17N3OS2

Molecular Weight: 307.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCSc1nc(SCc2ccccc2)nc(=O)[nH]1

Standard InChI:  InChI=1S/C14H17N3OS2/c1-2-3-9-19-13-15-12(18)16-14(17-13)20-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,16,17,18)

Standard InChI Key:  IMALCLCDDAKRLE-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: 307.44

Molecular Weight (Monoisotopic): 307.0813

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 58.64

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.39

CX Basic pKa:

CX LogP: 4.41

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -1.54

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