| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4549362
Max Phase: Preclinical
Molecular Formula: C17H12ClFN2
Molecular Weight: 298.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc2[nH]c(Cc3c[nH]c4c(Cl)cccc34)cc2c1
Standard InChI: InChI=1S/C17H12ClFN2/c18-15-3-1-2-14-11(9-20-17(14)15)8-13-7-10-6-12(19)4-5-16(10)21-13/h1-7,9,20-21H,8H2
Standard InChI Key: KRLSGDCZKJLPEG-UHFFFAOYSA-N
Associated Targets(Human)
Subtilisin/kexin type 9 362 Activities
HepG2 196354 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: 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 |
|---|
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: 298.75 | Molecular Weight (Monoisotopic): 298.0673 | AlogP: 5.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.58 | Molecular Species: NEUTRAL | HBA: 0 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -1.13 |
References
| 1. Winston-McPherson GN, Xie H, Yang K, Li X, Shu D, Tang W.. (2019) Discovery of 2,3'-diindolylmethanes as a novel class of PCSK9 modulators., 29 (16): [PMID:31227343] [10.1016/j.bmcl.2019.06.014] |
Source
Source(1):