ID: ALA4642264
Max Phase: Preclinical
Molecular Formula: C14H14N2OS
Molecular Weight: 258.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1c(C)nc2c3ccccc3oc(=S)n12
Standard InChI: InChI=1S/C14H14N2OS/c1-3-6-11-9(2)15-13-10-7-4-5-8-12(10)17-14(18)16(11)13/h4-5,7-8H,3,6H2,1-2H3
Standard InChI Key: OEWGFBGGWFYYNM-UHFFFAOYSA-N
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: 258.35 | Molecular Weight (Monoisotopic): 258.0827 | AlogP: 4.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.12 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -1.06 |
References
| 1. Malacrida A, Rivara M, Di Domizio A, Cislaghi G, Miloso M, Zuliani V, Nicolini G.. (2020) 3D proteome-wide scale screening and activity evaluation of a new ALKBH5 inhibitor in U87 glioblastoma cell line., 28 (4): [PMID:31937477] [10.1016/j.bmc.2019.115300] |
| 2. Perry GS, Das M, Woon ECY.. (2021) Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets., 64 (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694] |
Source
Source(1):