| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4797870
Max Phase: Preclinical
Molecular Formula: C23H22F2N4O4S
Molecular Weight: 488.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(C(=O)c2cn(S(=O)(=O)CCN3CCOCC3)c3c(F)cccc23)nc2ccc(F)cc21
Standard InChI: InChI=1S/C23H22F2N4O4S/c1-27-20-13-15(24)5-6-19(20)26-23(27)22(30)17-14-29(21-16(17)3-2-4-18(21)25)34(31,32)12-9-28-7-10-33-11-8-28/h2-6,13-14H,7-12H2,1H3
Standard InChI Key: SUKAZYQBSGRSIV-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: 488.52 | Molecular Weight (Monoisotopic): 488.1330 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.74 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | 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):