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ID: ALA1203698
Max Phase: Preclinical
Molecular Formula: C19H22ClN3O2
Molecular Weight: 323.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12.Cl
Standard InChI: InChI=1S/C19H21N3O2.ClH/c1-22(2)11-10-20-19(23)14-7-4-6-13-12-15-16(21-18(13)14)8-5-9-17(15)24-3;/h4-9,12H,10-11H2,1-3H3,(H,20,23);1H
Standard InChI Key: BSZAYAHSZXNOJI-UHFFFAOYSA-N
Associated Targets(Human)
HCT-8 3484 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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MDA-N 28205 Activities
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SN12C 47755 Activities
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NCI-H23 49055 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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SF-539 44845 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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MDA-MB-231 73002 Activities
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SR 39847 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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KM12 47707 Activities
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M14 47487 Activities
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RPMI-8226 44974 Activities
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NCI-H322M 45589 Activities
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OVCAR-4 44535 Activities
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BT-549 31254 Activities
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LOX IMVI 44321 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCC 2998 41480 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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EKVX 44102 Activities
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MCF7 126967 Activities
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PC-3 62116 Activities
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78 kDa glucose-regulated protein 3319 Activities
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T47D 39041 Activities
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SK-OV-3 52876 Activities
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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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CAKI-1 44928 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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NCI-H226 44470 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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RXF 393 41971 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Probable global transcription activator SNF2L2 466 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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E3 ubiquitin-protein ligase UHRF1 160 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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P388 20296 Activities
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Lewis lung carcinoma cell line 1243 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 323.40 | Molecular Weight (Monoisotopic): 323.1634 | AlogP: 2.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.46 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 2.44 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.12 |
References
| 1. Atwell GJ, Rewcastle GW, Baguley BC, Denny WA.. (1987) Potential antitumor agents. 50. In vivo solid-tumor activity of derivatives of N-[2-(dimethylamino)ethyl]acridine-4-carboxamide., 30 (4): [PMID:3560161] [10.1021/jm00387a014] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(2):