| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278292
Chembl Id: CHEMBL5278292
Max Phase: Preclinical
Molecular Formula: C85H110N14O18S
Molecular Weight: 1647.96
Associated Items:
Names and Identifiers
Canonical SMILES: CCNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1
Standard InChI: InChI=1S/C85H110N14O18S/c1-11-86-75(107)65-46-118-47-68(102)88-62(43-54-23-15-12-16-24-54)77(109)93-70(48(2)3)85(117)99-42-22-30-67(99)79(111)94-72(53(8)101)81(113)95-71(52(7)100)80(112)91-64(45-56-33-37-60(38-34-56)58-27-19-14-20-28-58)84(116)97(10)51(6)74(106)90-63(44-55-31-35-59(36-32-55)57-25-17-13-18-26-57)83(115)96(9)50(5)73(105)89-61(39-40-69(103)104)76(108)87-49(4)82(114)98-41-21-29-66(98)78(110)92-65/h12-20,23-28,31-38,48-53,61-67,70-72,100-101H,11,21-22,29-30,39-47H2,1-10H3,(H,86,107)(H,87,108)(H,88,102)(H,89,105)(H,90,106)(H,91,112)(H,92,110)(H,93,109)(H,94,111)(H,95,113)(H,103,104)/t49-,50-,51-,52+,53+,61-,62-,63-,64-,65-,66-,67-,70-,71-,72-/m0/s1
Standard InChI Key: KKTRCZWTWYYSCY-YMQACAQUSA-N
Alternative Forms
Associated Targets(Human)
PCSK9 Tclin Subtilisin/kexin type 9 (362 Activities)
PCSK9 Tclin PCSK9/LDLR (155 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Pcsk9 Proprotein convertase subtilisin/kexin type 9 (2 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus (284745 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: | 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 |
|---|
Calculated Properties
| Molecular Weight: 1647.96 | Molecular Weight (Monoisotopic): 1646.7843 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
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):