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ID: ALA3745885
Max Phase: Preclinical
Molecular Formula: C22H15F2N5O3S
Molecular Weight: 467.46
Molecule Type: Small molecule
Associated Items:
ID: ALA3745885
Max Phase: Preclinical
Molecular Formula: C22H15F2N5O3S
Molecular Weight: 467.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
Standard InChI: InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)
Standard InChI Key: ZEHBZHZMQSHZFI-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: 467.46 | Molecular Weight (Monoisotopic): 467.0864 | AlogP: 3.66 | #Rotatable Bonds: 4 |
Polar Surface Area: 109.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.68 | CX Basic pKa: 0.65 | CX LogP: 3.65 | CX LogD: 3.65 |
Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -1.48 |
1. Reddy MV, Akula B, Jatiani S, Vasquez-Del Carpio R, Billa VK, Mallireddigari MR, Cosenza SC, Venkata Subbaiah DR, Bharathi EV, Pallela VR, Ramkumar P, Jain R, Aggarwal AK, Reddy EP.. (2016) Discovery of 2-(1H-indol-5-ylamino)-6-(2,4-difluorophenylsulfonyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one (7ao) as a potent selective inhibitor of Polo like kinase 2 (PLK2)., 24 (4): [PMID:26762835] [10.1016/j.bmc.2015.11.045] |
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