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ID: ALA229004
Max Phase: Preclinical
Molecular Formula: C15H5F3N4O2
Molecular Weight: 330.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cnncc2C(=O)c2nc3cc(C(F)(F)F)ccc3nc21
Standard InChI: InChI=1S/C15H5F3N4O2/c16-15(17,18)6-1-2-9-10(3-6)22-12-11(21-9)13(23)7-4-19-20-5-8(7)14(12)24/h1-5H
Standard InChI Key: JUMAJRYRBLTOKZ-UHFFFAOYSA-N
Associated Targets(Human)
XF498 12972 Activities
A549 127892 Activities
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SK-OV-3 52876 Activities
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SK-MEL-2 46422 Activities
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HCT-15 51914 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 330.23 | Molecular Weight (Monoisotopic): 330.0365 | AlogP: 2.21 | #Rotatable Bonds: 0 |
| Polar Surface Area: 85.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -0.69 |
References
| 1. Lee HJ, Kim JS, Suh ME, Park HJ, Lee SK, Rhee HK, Kim HJ, Seo EK, Kim C, Lee CO, Park Choo HY.. (2007) Synthesis and cytotoxicity evaluation of substituted pyridazino[4,5-b]phenazine-5,12-diones and tri/tetra-azabenzofluorene-5,6-diones., 42 (2): [PMID:17070967] [10.1016/j.ejmech.2006.09.007] |
Source
Source(1):