ID: ALA4470091
Chembl Id: CHEMBL4470091
Cas Number: 423731-64-0
PubChem CID: 877350
Max Phase: Preclinical
Molecular Formula: C17H13FN2O3S
Molecular Weight: 344.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
Standard InChI: InChI=1S/C17H13FN2O3S/c18-16-8-4-3-7-15(16)17(21)19-20-24(22,23)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,20H,(H,19,21)
Standard InChI Key: CMGWGSMHPCWLOH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 344.37 | Molecular Weight (Monoisotopic): 344.0631 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.27 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.15 | CX Basic pKa: ┄ | CX LogP: 2.98 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.97 |
| 1. Leaver DJ, Cleary B, Nguyen N, Priebbenow DL, Lagiakos HR, Sanchez J, Xue L, Huang F, Sun Y, Mujumdar P, Mudududdla R, Varghese S, Teguh S, Charman SA, White KL, Katneni K, Cuellar M, Strasser JM, Dahlin JL, Walters MA, Street IP, Monahan BJ, Jarman KE, Sabroux HJ, Falk H, Chung MC, Hermans SJ, Parker MW, Thomas T, Baell JB.. (2019) Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A., 62 (15): [PMID:31256587] [10.1021/acs.jmedchem.9b00665] |
| 2. 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] |
| 3. Huang M, Huang J, Zheng Y, Sun Q.. (2019) Histone acetyltransferase inhibitors: An overview in synthesis, structure-activity relationship and molecular mechanism., 178 [PMID:31195169] [10.1016/j.ejmech.2019.05.078] |
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