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ID: ALA2440587
Max Phase: Preclinical
Molecular Formula: C22H19F3N4O3
Molecular Weight: 444.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(/C=N/NC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)c1O
Standard InChI: InChI=1S/C22H19F3N4O3/c1-2-32-18-5-3-4-15(20(18)30)13-27-29-21(31)14-6-8-16(9-7-14)28-17-10-11-26-19(12-17)22(23,24)25/h3-13,30H,2H2,1H3,(H,26,28)(H,29,31)/b27-13+
Standard InChI Key: VNRNRMLXMOUHGD-UVHMKAGCSA-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
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Properties
| Molecular Weight: 444.41 | Molecular Weight (Monoisotopic): 444.1409 | AlogP: 4.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.26 | CX Basic pKa: 4.30 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.55 |
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):