ID: ALA4435662
Chembl Id: CHEMBL4435662
PubChem CID: 66706413
Max Phase: Preclinical
Molecular Formula: C15H16O3
Molecular Weight: 244.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@@H](C(=O)O)c1ccc2cc(OC)ccc2c1
Standard InChI: InChI=1S/C15H16O3/c1-3-14(15(16)17)12-5-4-11-9-13(18-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,16,17)/t14-/m1/s1
Standard InChI Key: LSDAHSHHKKHOKE-CQSZACIVSA-N
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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: 244.29 | Molecular Weight (Monoisotopic): 244.1099 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.26 | CX Basic pKa: ┄ | CX LogP: 3.43 | CX LogD: 0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: -0.05 |
| 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] |
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