| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282149
Max Phase: Preclinical
Molecular Formula: C25H23Cl2N5O
Molecular Weight: 480.40
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3nn(Cc4ccccc4)cc3n2)CC1
Standard InChI: InChI=1S/C25H23Cl2N5O/c26-20-7-6-19(14-21(20)27)15-25(33)31-12-10-30(11-13-31)24-9-8-22-23(28-24)17-32(29-22)16-18-4-2-1-3-5-18/h1-9,14,17H,10-13,15-16H2
Standard InChI Key: QYWGWCQMXFPRHE-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Associated Targets(non-human)
Cryptosporidium parvum 1150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 480.40 | Molecular Weight (Monoisotopic): 479.1280 | AlogP: 4.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.38 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.84 |
References
| 1. Oboh E, Teixeira JE, Schubert TJ, Maribona AS, Denman BN, Patel R, Huston CD, Meyers MJ.. (2023) Structure-Activity relationships of replacements for the triazolopyridazine of Anti-Cryptosporidium lead SLU-2633., 86 [PMID:37148788] [10.1016/j.bmc.2023.117295] |
Source
Source(1):