| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4531399
Max Phase: Preclinical
Molecular Formula: C31H26N2O2S
Molecular Weight: 490.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(-c3ccccc3)c3ccccc32)cc1
Standard InChI: InChI=1S/C31H26N2O2S/c1-22-16-18-25(19-17-22)36(34,35)33-29-15-9-7-13-27(29)31(23-10-4-3-5-11-23)30(33)20-24-21-32(2)28-14-8-6-12-26(24)28/h3-19,21H,20H2,1-2H3
Standard InChI Key: MBOLKDRALLJEII-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: 490.63 | Molecular Weight (Monoisotopic): 490.1715 | AlogP: 6.94 | #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: 7.34 | CX LogD: 7.34 |
| Aromatic Rings: 6 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -0.63 |
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):