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ID: ALA1487757
Max Phase: Preclinical
Molecular Formula: C19H17NO4
Molecular Weight: 323.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC(C1(O)C(=O)N(C)c3ccccc31)C2=O
Standard InChI: InChI=1S/C19H17NO4/c1-20-16-6-4-3-5-14(16)19(23,18(20)22)15-10-11-9-12(24-2)7-8-13(11)17(15)21/h3-9,15,23H,10H2,1-2H3
Standard InChI Key: WGUBVWMZKCUXNW-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid stimulating hormone receptor 29986 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Scavenger receptor class B member 1 349 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 323.35 | Molecular Weight (Monoisotopic): 323.1158 | AlogP: 1.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.52 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: 0.55 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):