| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279751
Max Phase: Preclinical
Molecular Formula: C23H18Cl2F3N7O
Molecular Weight: 536.35
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3nnc(-c4ccnc(C(F)(F)F)c4)n3n2)CC1
Standard InChI: InChI=1S/C23H18Cl2F3N7O/c24-16-2-1-14(11-17(16)25)12-21(36)34-9-7-33(8-10-34)20-4-3-19-30-31-22(35(19)32-20)15-5-6-29-18(13-15)23(26,27)28/h1-6,11,13H,7-10,12H2
Standard InChI Key: XRDCTLFFGPKFSM-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 |
|---|
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: 536.35 | Molecular Weight (Monoisotopic): 535.0902 | AlogP: 4.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.52 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -2.18 |
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):