ID: ALA4593937

Max Phase: Preclinical

Molecular Formula: C17H12ClFN2O3S2

Molecular Weight: 410.88

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  O=C(NNS(=O)(=O)c1ccccc1F)c1cc(Cl)cc(-c2cccs2)c1

Standard InChI:  InChI=1S/C17H12ClFN2O3S2/c18-13-9-11(15-5-3-7-25-15)8-12(10-13)17(22)20-21-26(23,24)16-6-2-1-4-14(16)19/h1-10,21H,(H,20,22)

Standard InChI Key:  COUZMLBYEUKPLX-UHFFFAOYSA-N

Associated Targets(Human)

Histone acetyltransferase KAT6A 320 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 410.88Molecular Weight (Monoisotopic): 409.9962AlogP: 3.83#Rotatable Bonds: 5
Polar Surface Area: 75.27Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.85CX Basic pKa: CX LogP: 4.02CX LogD: 3.79
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.63Np Likeness Score: -2.58

References

1. Priebbenow DL, Leaver DJ, Nguyen N, Cleary B, Lagiakos HR, Sanchez J, Xue L, Huang F, Sun Y, Mujumdar P, Mudududdla R, Varghese S, Teguh S, Charman SA, White KL, Shackleford DM, Katneni K, Cuellar M, Strasser JM, Dahlin JL, Walters MA, Street IP, Monahan BJ, Jarman KE, Jousset Sabroux H, Falk H, Chung MC, Hermans SJ, Downer NL, Parker MW, Voss AK, Thomas T, Baell JB..  (2020)  Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.,  63  (9): [PMID:32118427] [10.1021/acs.jmedchem.9b02071]

Source