| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783828
Max Phase: Preclinical
Molecular Formula: C25H26F2N4O2
Molecular Weight: 452.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(C(=O)c2cn(CCCCN3CCOCC3)c3c(F)cccc23)nc2ccc(F)cc21
Standard InChI: InChI=1S/C25H26F2N4O2/c1-29-22-15-17(26)7-8-21(22)28-25(29)24(32)19-16-31(23-18(19)5-4-6-20(23)27)10-3-2-9-30-11-13-33-14-12-30/h4-8,15-16H,2-3,9-14H2,1H3
Standard InChI Key: VQJLDVNKIIBXFW-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 452.51 | Molecular Weight (Monoisotopic): 452.2024 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.97 | CX LogP: 4.31 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.58 |
References
| 1. Xie H,Yang K,Winston-McPherson GN,Stapleton DS,Keller MP,Attie AD,Smith KA,Tang W. (2020) From methylene bridged diindole to carbonyl linked benzimidazoleindole: Development of potent and metabolically stable PCSK9 modulators., 206 [PMID:32823006] [10.1016/j.ejmech.2020.112678] |
Source
Source(1):