| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4461546
Max Phase: Preclinical
Molecular Formula: C25H21ClN2O2S
Molecular Weight: 448.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)n2c(Cc3c[nH]c4c(Cl)cccc34)c(C)c3ccccc32)cc1
Standard InChI: InChI=1S/C25H21ClN2O2S/c1-16-10-12-19(13-11-16)31(29,30)28-23-9-4-3-6-20(23)17(2)24(28)14-18-15-27-25-21(18)7-5-8-22(25)26/h3-13,15,27H,14H2,1-2H3
Standard InChI Key: KLEFPUAMYPODBJ-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: 448.98 | Molecular Weight (Monoisotopic): 448.1012 | AlogP: 6.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.86 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.59 | CX LogD: 6.59 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -0.87 |
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):