| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282195
Max Phase: Preclinical
Molecular Formula: C37H48N4O7S
Molecular Weight: 692.88
Associated Items:
Representations
Canonical SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)OC(=S)Oc2ccccc2)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
Standard InChI: InChI=1S/C37H48N4O7S/c1-5-37(4)35(46)39-29(22-26-15-9-6-10-16-26)34(45)41-23-24(2)21-30(41)33(44)38-28(32(43)40-37)19-13-8-14-20-31(42)25(3)47-36(49)48-27-17-11-7-12-18-27/h6-7,9-12,15-18,24-25,28-30H,5,8,13-14,19-23H2,1-4H3,(H,38,44)(H,39,46)(H,40,43)/t24-,25+,28-,29-,30+,37-/m0/s1
Standard InChI Key: HRNHSAWLMCYLQR-WYKWRLIFSA-N
Associated Targets(non-human)
Toxoplasma gondii 4585 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: 692.88 | Molecular Weight (Monoisotopic): 692.3244 | AlogP: 4.02 | #Rotatable Bonds: 12 |
| Polar Surface Area: 143.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.77 | CX Basic pKa: | CX LogP: 5.77 | CX LogD: 5.77 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.22 | Np Likeness Score: 0.35 |
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):