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ID: ALA3746293
Max Phase: Preclinical
Molecular Formula: C27H24FN7O2S
Molecular Weight: 529.60
Molecule Type: Small molecule
Associated Items:
ID: ALA3746293
Max Phase: Preclinical
Molecular Formula: C27H24FN7O2S
Molecular Weight: 529.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1
Standard InChI: InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)
Standard InChI Key: MZSDTUIZKGUVHK-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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: 529.60 | Molecular Weight (Monoisotopic): 529.1696 | AlogP: 4.74 | #Rotatable Bonds: 5 |
Polar Surface Area: 107.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 10.02 | CX Basic pKa: 8.29 | CX LogP: 3.90 | CX LogD: 3.07 |
Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -1.72 |
1. Young WB, Barbosa J, Blomgren P, Bremer MC, Crawford JJ, Dambach D, Eigenbrot C, Gallion S, Johnson AR, Kropf JE, Lee SH, Liu L, Lubach JW, Macaluso J, Maciejewski P, Mitchell SA, Ortwine DF, Di Paolo J, Reif K, Scheerens H, Schmitt A, Wang X, Wong H, Xiong JM, Xu J, Yu C, Zhao Z, Currie KS.. (2016) Discovery of highly potent and selective Bruton's tyrosine kinase inhibitors: Pyridazinone analogs with improved metabolic stability., 26 (2): [PMID:26675441] [10.1016/j.bmcl.2015.11.076] |
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