ID: ALA5266761
Chembl Id: CHEMBL5266761
Max Phase: Preclinical
Molecular Formula: C14H12N2O5S
Molecular Weight: 320.33
Associated Items:
Canonical SMILES: Cc1cccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c1
Standard InChI: InChI=1S/C14H12N2O5S/c1-9-3-2-4-11(7-9)22(20,21)16-13(17)12-8-10(14(18)19)5-6-15-12/h2-8H,1H3,(H,16,17)(H,18,19)
Standard InChI Key: NIRPBGLGHMHJRL-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 320.33 | Molecular Weight (Monoisotopic): 320.0467 | AlogP: 1.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.43 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.41 | CX Basic pKa: 0.16 | CX LogP: 1.76 | CX LogD: -2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -1.31 |
| 1. 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(1):
