ID: ALA4868942
Chembl Id: CHEMBL4868942
Cas Number: 1060206-31-6
PubChem CID: 25854682
Max Phase: Preclinical
Molecular Formula: C16H15Cl2N7O
Molecular Weight: 392.25
Molecule Type: Unknown
Associated Items:
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] |
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