| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4528279
Max Phase: Preclinical
Molecular Formula: C28H28N2O2S
Molecular Weight: 456.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(C(C)C)c3ccccc32)cc1
Standard InChI: InChI=1S/C28H28N2O2S/c1-19(2)28-24-10-6-8-12-26(24)30(33(31,32)22-15-13-20(3)14-16-22)27(28)17-21-18-29(4)25-11-7-5-9-23(21)25/h5-16,18-19H,17H2,1-4H3
Standard InChI Key: XHJJQKJCZOCMFJ-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 |
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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: 456.61 | Molecular Weight (Monoisotopic): 456.1871 | AlogP: 6.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.00 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.94 | CX LogD: 6.94 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -0.64 |
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):