| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4459662
Max Phase: Preclinical
Molecular Formula: C14H14O4S
Molecular Weight: 278.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C(=O)O)c1ccc2cc(S(C)(=O)=O)ccc2c1
Standard InChI: InChI=1S/C14H14O4S/c1-9(14(15)16)10-3-4-12-8-13(19(2,17)18)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
Standard InChI Key: XPNATLBDTWYQNM-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
Aldo-keto reductase family 1 member C2 639 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 278.33 | Molecular Weight (Monoisotopic): 278.0613 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.58 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: -1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.94 | Np Likeness Score: -0.70 |
References
| 1. Adeniji A, Uddin MJ, Zang T, Tamae D, Wangtrakuldee P, Marnett LJ, Penning TM.. (2016) Discovery of (R)-2-(6-Methoxynaphthalen-2-yl)butanoic Acid as a Potent and Selective Aldo-keto Reductase 1C3 Inhibitor., 59 (16): [PMID:27486833] [10.1021/acs.jmedchem.6b00160] |
Source
Source(1):