| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280753
Max Phase: Preclinical
Molecular Formula: C39H50IN3O3
Molecular Weight: 735.75
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/c6cn(-c7ccccc7I)nn6)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C39H50IN3O3/c1-23-14-17-39(34(45)46)19-18-37(6)27(32(39)24(23)2)12-13-31-36(5)21-25(33(44)35(3,4)30(36)15-16-38(31,37)7)20-26-22-43(42-41-26)29-11-9-8-10-28(29)40/h8-12,20,22-24,30-32H,13-19,21H2,1-7H3,(H,45,46)/b25-20-/t23-,24+,30-,31-,32+,36+,37-,38-,39+/m1/s1
Standard InChI Key: XUBWAVQVGMWXLD-QWBIQFGJSA-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: 735.75 | Molecular Weight (Monoisotopic): 735.2897 | AlogP: 9.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.08 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.77 | CX Basic pKa: | CX LogP: 10.07 | CX LogD: 7.49 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.19 | Np Likeness Score: 1.58 |
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):