| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276683
Max Phase: Preclinical
Molecular Formula: C30H47N9O10
Molecular Weight: 693.76
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](C(=O)N1CCN([C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C[C@H]2CCOC2=O)CC1)N1C(=O)N[C@@H](CC(=O)O)C1=O
Standard InChI: InChI=1S/C30H47N9O10/c1-16(2)12-21(39-26(45)19(14-24(42)43)36-30(39)48)27(46)38-9-7-37(8-10-38)20(15-23(31)41)25(44)35-18(4-3-6-34-29(32)33)22(40)13-17-5-11-49-28(17)47/h16-21H,3-15H2,1-2H3,(H2,31,41)(H,35,44)(H,36,48)(H,42,43)(H4,32,33,34)/t17-,18+,19+,20+,21-/m1/s1
Standard InChI Key: HFGHVMJBMIQBMK-NXNFSMPISA-N
Associated Targets(Human)
Subtilisin/kexin type 9 362 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 693.76 | Molecular Weight (Monoisotopic): 693.3446 | AlogP: -2.55 | #Rotatable Bonds: 18 |
| Polar Surface Area: 287.72 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.06 | CX Basic pKa: 12.02 | CX LogP: -4.64 | CX LogD: -4.64 |
| Aromatic Rings: 0 | Heavy Atoms: 49 | QED Weighted: 0.03 | Np Likeness Score: 0.01 |
References
| 1. Ahamad S, Bhat SA.. (2022) Recent Update on the Development of PCSK9 Inhibitors for Hypercholesterolemia Treatment., 65 (23.0): [PMID:36446632] [10.1021/acs.jmedchem.2c01290] |
Source
Source(1):