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ID: ALA2440590
Max Phase: Preclinical
Molecular Formula: C20H15F3N4O3
Molecular Weight: 416.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc(O)cc1O)c1cccc(Nc2ccnc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C20H15F3N4O3/c21-20(22,23)18-9-15(6-7-24-18)26-14-3-1-2-12(8-14)19(30)27-25-11-13-4-5-16(28)10-17(13)29/h1-11,28-29H,(H,24,26)(H,27,30)/b25-11+
Standard InChI Key: QKXGFHVVMOJLKW-OPEKNORGSA-N
Associated Targets(Human)
CAKI-1 44928 Activities
T47D 39041 Activities
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BT-549 31254 Activities
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NCI/ADR-RES 33767 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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TK-10 45540 Activities
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RXF 393 41971 Activities
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ACHN 49357 Activities
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OVCAR-8 47708 Activities
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OVCAR-4 44535 Activities
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OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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M14 47487 Activities
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LOX IMVI 44321 Activities
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U-251 51189 Activities
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SNB-75 44215 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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KM12 47707 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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NCI-H460 60772 Activities
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NCI-H322M 45589 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 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: 416.36 | Molecular Weight (Monoisotopic): 416.1096 | AlogP: 4.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.62 | CX Basic pKa: 4.31 | CX LogP: 3.84 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -1.27 |
References
| 1. Congiu C, Onnis V.. (2013) Synthesis and biological evaluation of novel acylhydrazone derivatives as potential antitumor agents., 21 (21): [PMID:24071449] [10.1016/j.bmc.2013.08.026] |
Source
Source(1):