| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591464
Max Phase: Preclinical
Molecular Formula: C14H10FN3O3S
Molecular Weight: 319.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1
Standard InChI: InChI=1S/C14H10FN3O3S/c15-13-4-2-1-3-12(13)14(19)17-18-22(20,21)11-7-5-10(9-16)6-8-11/h1-8,18H,(H,17,19)
Standard InChI Key: MKEDMRZEPAVSJT-UHFFFAOYSA-N
Associated Targets(Human)
Histone acetyltransferase KAT6A 320 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 319.32 | Molecular Weight (Monoisotopic): 319.0427 | AlogP: 1.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.06 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.07 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -2.44 |
References
| 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] |
Source
Source(1):