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ID: ALA2005422
Max Phase: Preclinical
Molecular Formula: C22H18FN3O2
Molecular Weight: 375.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(-c2ccc(CO)cc2)cn2c(-c3ccc(F)cc3)cnc12
Standard InChI: InChI=1S/C22H18FN3O2/c1-14(28)25-20-10-18(16-4-2-15(13-27)3-5-16)12-26-21(11-24-22(20)26)17-6-8-19(23)9-7-17/h2-12,27H,13H2,1H3,(H,25,28)
Standard InChI Key: MWSOHJMEIKMGPM-UHFFFAOYSA-N
Associated Targets(Human)
78 kDa glucose-regulated protein 3319 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 375.40 | Molecular Weight (Monoisotopic): 375.1383 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 5.34 | CX LogP: 2.59 | CX LogD: 2.58 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):