Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA5287357
Max Phase: Preclinical
Molecular Formula: C45H76N12O13
Molecular Weight: 993.17
Associated Items:
ID: ALA5287357
Max Phase: Preclinical
Molecular Formula: C45H76N12O13
Molecular Weight: 993.17
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
Standard InChI: InChI=1S/C45H76N12O13/c1-8-25(6)36(56-38(62)28(47)16-23(2)3)43(67)53-31(17-24(4)5)44(68)57-15-11-13-34(57)42(66)51-29(12-9-10-14-46)39(63)52-30(18-27-20-48-22-49-27)40(64)55-33(21-58)41(65)50-26(7)37(61)54-32(45(69)70)19-35(59)60/h20,22-26,28-34,36,58H,8-19,21,46-47H2,1-7H3,(H,48,49)(H,50,65)(H,51,66)(H,52,63)(H,53,67)(H,54,61)(H,55,64)(H,56,62)(H,59,60)(H,69,70)/t25-,26-,28-,29-,30-,31-,32-,33-,34-,36-/m0/s1
Standard InChI Key: IGGPMMRGEXSVNW-VCWRVTFYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: | 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: 993.17 | Molecular Weight (Monoisotopic): 992.5655 | AlogP: -2.50 | #Rotatable Bonds: 31 |
Polar Surface Area: 399.56 | Molecular Species: ZWITTERION | HBA: 14 | HBD: 13 |
#RO5 Violations: 3 | HBA (Lipinski): 25 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.28 | CX Basic pKa: 10.19 | CX LogP: -7.65 | CX LogD: -7.62 |
Aromatic Rings: 1 | Heavy Atoms: 70 | QED Weighted: 0.03 | Np Likeness Score: 0.16 |
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(1):