| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189414
Max Phase: Preclinical
Molecular Formula: C37H58N6O8
Molecular Weight: 714.90
Associated Items:
Representations
Canonical SMILES: CC(ON1C(C)(C)CCCC1(C)C)c1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(C)C)cc1
Standard InChI: InChI=1S/C37H58N6O8/c1-22(2)31(34(49)40-27-15-13-26(14-16-27)25(5)51-43-36(6,7)19-11-20-37(43,8)9)41-33(48)28-12-10-21-42(28)35(50)24(4)39-32(47)23(3)38-29(44)17-18-30(45)46/h13-16,22-25,28,31H,10-12,17-21H2,1-9H3,(H,38,44)(H,39,47)(H,40,49)(H,41,48)(H,45,46)/t23-,24-,25?,28-,31-/m0/s1
Standard InChI Key: YQFKZZXBQASCSP-ZZICFTIFSA-N
Associated Targets(Human)
U-87 MG (3946 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: 714.90 | Molecular Weight (Monoisotopic): 714.4316 | AlogP: 3.67 | #Rotatable Bonds: 15 |
| Polar Surface Area: 186.48 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.09 | CX Basic pKa: 3.17 | CX LogP: 1.94 | CX LogD: -0.84 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.18 | Np Likeness Score: -0.58 |
References
| 1. Seren S, Joly JP, Voisin P, Bouchaud V, Audran G, Marque SRA, Mellet P.. (2022) Neutrophil Elastase-Activatable Prodrugs Based on an Alkoxyamine Platform to Deliver Alkyl Radicals Cytotoxic to Tumor Cells., 65 (13.0): [PMID:35764297] [10.1021/acs.jmedchem.2c00455] |
Source
Source(1):