| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4783308
Max Phase: Preclinical
Molecular Formula: C18H13F2N3O
Molecular Weight: 325.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(C(=O)c2nc3ccc(F)cc3n2C)c2cccc(F)c21
Standard InChI: InChI=1S/C18H13F2N3O/c1-22-9-12(11-4-3-5-13(20)16(11)22)17(24)18-21-14-7-6-10(19)8-15(14)23(18)2/h3-9H,1-2H3
Standard InChI Key: GZWDPKFZWIXEQI-UHFFFAOYSA-N
Associated Targets(Human)
Subtilisin/kexin type 9 362 Activities
HepG2 196354 Activities
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Molecule Features
| 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 |
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: 325.32 | Molecular Weight (Monoisotopic): 325.1027 | AlogP: 3.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.81 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.45 |
References
| 1. Xie H,Yang K,Winston-McPherson GN,Stapleton DS,Keller MP,Attie AD,Smith KA,Tang W. (2020) From methylene bridged diindole to carbonyl linked benzimidazoleindole: Development of potent and metabolically stable PCSK9 modulators., 206 [PMID:32823006] [10.1016/j.ejmech.2020.112678] |
Source
Source(1):