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ID: ALA1351612
Max Phase: Preclinical
Molecular Formula: C15H16F3NO4
Molecular Weight: 331.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCO1
Standard InChI: InChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-14(22)11(8-13(20)21)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,22)(H,20,21)
Standard InChI Key: PKPITNALFNRYTK-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Geminin 128009 Activities
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Glycoprotein hormones alpha chain 29278 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: 331.29 | Molecular Weight (Monoisotopic): 331.1031 | AlogP: 2.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.25 | CX Basic pKa: | CX LogP: 2.28 | CX LogD: -0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -0.71 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):