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ID: ALA4868942
Max Phase: Preclinical
Molecular Formula: C16H15Cl2N7O
Molecular Weight: 392.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3nncn3n2)CC1
Standard InChI: InChI=1S/C16H15Cl2N7O/c17-12-2-1-11(9-13(12)18)20-16(26)24-7-5-23(6-8-24)15-4-3-14-21-19-10-25(14)22-15/h1-4,9-10H,5-8H2,(H,20,26)
Standard InChI Key: FZVGLCHOAKBVGW-UHFFFAOYSA-N
Associated Targets(Human)
HCT-8 3484 Activities
HERG 29587 Activities
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Associated Targets(non-human)
Cryptosporidium parvum 1150 Activities
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Cryptosporidium hominis 17 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 392.25 | Molecular Weight (Monoisotopic): 391.0715 | AlogP: 2.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 1.45 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -2.96 |
References
| 1. Oboh E, Schubert TJ, Teixeira JE, Stebbins EE, Miller P, Philo E, Thakellapalli H, Campbell SD, Griggs DW, Huston CD, Meyers MJ.. (2021) Optimization of the Urea Linker of Triazolopyridazine MMV665917 Results in a New Anticryptosporidial Lead with Improved Potency and Predicted hERG Safety Margin., 64 (15.0): [PMID:34342443] [10.1021/acs.jmedchem.1c01136] |
| 2. 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):