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ID: ALA3402514
Max Phase: Preclinical
Molecular Formula: C22H16F2N2O3
Molecular Weight: 394.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C22H16F2N2O3/c23-15-5-1-14(2-6-15)21(28)25-19-20(13-3-11-18(27)12-4-13)26(22(19)29)17-9-7-16(24)8-10-17/h1-12,19-20,27H,(H,25,28)/t19-,20-/m1/s1
Standard InChI Key: FYYQJOURPBEUDF-WOJBJXKFSA-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: 394.38 | Molecular Weight (Monoisotopic): 394.1129 | AlogP: 3.56 | #Rotatable Bonds: 4 |
| 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: 9.48 | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -0.56 |
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):