ID: ALA4463096
Chembl Id: CHEMBL4463096
PubChem CID: 118885450
Max Phase: Preclinical
Molecular Formula: C17H13BrN2
Molecular Weight: 325.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Brc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Standard InChI: InChI=1S/C17H13BrN2/c18-13-5-6-17-15(9-13)12(10-19-17)8-14-7-11-3-1-2-4-16(11)20-14/h1-7,9-10,19-20H,8H2
Standard InChI Key: CJPJRGOFUZQGNL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 325.21 | Molecular Weight (Monoisotopic): 324.0262 | AlogP: 5.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.58 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -0.52 |
| 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] |
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