Standard InChI: InChI=1S/C17H16Cl2N6O/c18-13-2-1-12(9-14(13)19)10-17(26)24-7-5-23(6-8-24)16-4-3-15-21-20-11-25(15)22-16/h1-4,9,11H,5-8,10H2
Standard InChI Key: OVJKTOJIQGHSQP-UHFFFAOYSA-N
Associated Targets(Human)
Beta-2 adrenergic receptor 11824 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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HCT-8 3484 Activities
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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
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Properties
Molecular Weight: 391.26
Molecular Weight (Monoisotopic): 390.0763
AlogP: 2.32
#Rotatable Bonds: 3
Polar Surface Area: 66.63
Molecular Species: NEUTRAL
HBA: 6
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 1.45
CX LogP: 2.51
CX LogD: 2.51
Aromatic Rings: 3
Heavy Atoms: 26
QED Weighted: 0.69
Np Likeness Score: -2.50
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]
