| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3402510
Max Phase: Preclinical
Molecular Formula: C24H18F2N2O3
Molecular Weight: 420.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(F)cc1)N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
Standard InChI: InChI=1S/C24H18F2N2O3/c25-17-6-1-15(2-7-17)3-14-21(30)27-22-23(16-4-12-20(29)13-5-16)28(24(22)31)19-10-8-18(26)9-11-19/h1-14,22-23,29H,(H,27,30)/b14-3+/t22-,23-/m1/s1
Standard InChI Key: KIMMCDBSXWATMB-PZHIKSBQSA-N
Associated Targets(Human)
Niemann-Pick C1-like protein 1 346 Activities
HepG2 196354 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 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: 420.42 | Molecular Weight (Monoisotopic): 420.1285 | AlogP: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.22 |
References
| 1. Dražić T, Sachdev V, Leopold C, Patankar JV, Malnar M, Hećimović S, Levak-Frank S, Habuš I, Kratky D.. (2015) Synthesis and evaluation of novel amide amino-β-lactam derivatives as cholesterol absorption inhibitors., 23 (10): [PMID:25882530] [10.1016/j.bmc.2015.03.067] |
Source
Source(1):