| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282665
Max Phase: Preclinical
Molecular Formula: C40H56FN3O3
Molecular Weight: 645.90
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCn3cnnc3-c3ccc(F)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C40H56FN3O3/c1-25-14-19-40(35(46)47-23-22-44-24-42-43-34(44)27-8-10-28(41)11-9-27)21-20-38(6)29(33(40)26(25)2)12-13-31-37(5)17-16-32(45)36(3,4)30(37)15-18-39(31,38)7/h8-12,24-26,30-33,45H,13-23H2,1-7H3/t25-,26+,30-,31-,32+,33+,37+,38-,39-,40+/m1/s1
Standard InChI Key: XVJFXPFLEURNCF-XLGMHKOLSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Toxoplasma gondii 4585 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 645.90 | Molecular Weight (Monoisotopic): 645.4306 | AlogP: 8.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.36 | CX LogP: 7.84 | CX LogD: 7.84 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.26 | Np Likeness Score: 1.50 |
References
| 1. Wu RZ, Zhou HY, Song JF, Xia QH, Hu W, Mou XD, Li X.. (2021) Chemotherapeutics for Toxoplasma gondii: Molecular Biotargets, Binding Modes, and Structure-Activity Relationship Investigations., 64 (24.0): [PMID:34894691] [10.1021/acs.jmedchem.1c01569] |
Source
Source(1):