| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2426325
Max Phase: Preclinical
Molecular Formula: C36H45FN4O6
Molecular Weight: 648.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(F)cc1
Standard InChI: InChI=1S/C36H45FN4O6/c1-20-16-21(2)24(5)47-36(45)32(46-7)31(25-12-14-27(37)15-13-25)40-34(43)30(18-26-19-38-29-11-9-8-10-28(26)29)41(6)35(44)23(4)39-33(42)22(3)17-20/h8-16,19,21-24,30-32,38H,17-18H2,1-7H3,(H,39,42)(H,40,43)/b20-16+/t21-,22+,23+,24-,30-,31+,32+/m1/s1
Standard InChI Key: LGYOJJXUQWKCAB-XYDQKOHOSA-N
Associated Targets(non-human)
Toxoplasma gondii 4585 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 648.78 | Molecular Weight (Monoisotopic): 648.3323 | AlogP: 4.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 129.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.16 | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.28 | Np Likeness Score: 1.31 |
References
| 1. Ma CI, Diraviyam K, Maier ME, Sept D, Sibley LD.. (2013) Synthetic chondramide A analogues stabilize filamentous actin and block invasion by Toxoplasma gondii., 76 (9): [PMID:24020843] [10.1021/np400196w] |
Source
Source(1):