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ID: ALA4742372
Max Phase: Preclinical
Molecular Formula: C26H29F3N2O3
Molecular Weight: 474.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCN3CCCCC3)c2cc1OC
Standard InChI: InChI=1S/C26H29F3N2O3/c1-32-24-15-20-22(17-25(24)33-2)30-21(18-7-9-19(10-8-18)26(27,28)29)16-23(20)34-14-6-13-31-11-4-3-5-12-31/h7-10,15-17H,3-6,11-14H2,1-2H3
Standard InChI Key: ZGXFUWVNQWIUBJ-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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SR 39847 Activities
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A549 127892 Activities
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EKVX 44102 Activities
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HOP-62 47048 Activities
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HOP-92 41141 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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LOX IMVI 44321 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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NCI/ADR-RES 33767 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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Colon cancer cell line 58 Activities
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CNS carcinoma cell 76 Activities
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Melanoma cell line 83 Activities
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Ovarian cancer cell line 109 Activities
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DNA topoisomerase I 7553 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 474.52 | Molecular Weight (Monoisotopic): 474.2130 | AlogP: 6.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 43.82 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.36 | CX LogP: 5.50 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.02 |
References
| 1. Elbadawi MM,Eldehna WM,Wang W,Agama KK,Pommier Y,Abe M. (2021) Discovery of 4-alkoxy-2-aryl-6,7-dimethoxyquinolines as a new class of topoisomerase I inhibitors endowed with potent in vitro anticancer activity., 215 [PMID:33631697] [10.1016/j.ejmech.2021.113261] |
Source
Source(1):