ID: ALA5289637
Chembl Id: CHEMBL5289637
Max Phase: Preclinical
Molecular Formula: C25H29ClN4O2
Molecular Weight: 416.53
Associated Items:
Canonical SMILES: CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccc2)n1.Cl
Standard InChI: InChI=1S/C25H28N4O2.ClH/c1-2-31-24(30)12-15-26-22-18-23(28-25(27-22)21-10-4-3-5-11-21)29-16-13-19-8-6-7-9-20(19)14-17-29;/h3-11,18H,2,12-17H2,1H3,(H,26,27,28);1H
Standard InChI Key: YADATZOJKLAXFB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 416.53 | Molecular Weight (Monoisotopic): 416.2212 | AlogP: 4.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.40 | CX LogP: 5.59 | CX LogD: 5.29 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.33 |
| 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(1):
