| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205181
Max Phase: Preclinical
Molecular Formula: C27H42N6O6
Molecular Weight: 546.67
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c(C)c1CCCOc1cc(OCCCCCCNCCOCCOCCN=[N+]=[N-])cc(C(=O)O)c1
Standard InChI: InChI=1S/C27H42N6O6/c1-21-26(22(2)32-31-21)8-7-13-39-25-19-23(27(34)35)18-24(20-25)38-12-6-4-3-5-9-29-10-14-36-16-17-37-15-11-30-33-28/h18-20,29H,3-17H2,1-2H3,(H,31,32)(H,34,35)
Standard InChI Key: NKZBNEFITGEELT-UHFFFAOYSA-N
Associated Targets(Human)
Transthyretin 2847 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: 546.67 | Molecular Weight (Monoisotopic): 546.3166 | AlogP: 4.61 | #Rotatable Bonds: 23 |
| Polar Surface Area: 163.69 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -10.22 | CX Basic pKa: 9.91 | CX LogP: 0.57 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.08 | Np Likeness Score: -0.55 |
References
| 1. Amin TU, Emara R, Pal A, Aldawod H, Jiang G, Liang D, Haque Tuhin MT, Balgoname A, Patel AD, Alhamadsheh MM.. (2022) Enhancing the Safety and Efficacy of PSMA-Based Small-Molecule Drug Conjugates by Linker Stabilization and Conjugation to Transthyretin Binding Ligand., 65 (22.0): [PMID:36327103] [10.1021/acs.jmedchem.2c01423] |
Source
Source(1):