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ID: ALA273914
Max Phase: Preclinical
Molecular Formula: C13H19Cl3N2O3
Molecular Weight: 322.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C[N+](C)(CCCl)CCCl)c([N+](=O)[O-])c1.[Cl-]
Standard InChI: InChI=1S/C13H19Cl2N2O3.ClH/c1-17(7-5-14,8-6-15)10-11-3-4-12(20-2)9-13(11)16(18)19;/h3-4,9H,5-8,10H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: INKDJKABBMZXAU-UHFFFAOYSA-M
Associated Targets(Human)
FME (50 Activities)
SN12C (47755 Activities)
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MDA-N (28205 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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HL-60 (67320 Activities)
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HOP-92 (41141 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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HOP-62 (47048 Activities)
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MOLT-4 (49676 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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NCI-H322M (45589 Activities)
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RPMI-8226 (44974 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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HCT-15 (51914 Activities)
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SF-268 (49410 Activities)
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HCT-116 (91556 Activities)
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MCF7 (126967 Activities)
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EKVX (44102 Activities)
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PC-3 (62116 Activities)
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SK-OV-3 (52876 Activities)
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T47D (39041 Activities)
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NCI-H460 (60772 Activities)
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UACC-62 (47335 Activities)
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CAKI-1 (44928 Activities)
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MDA-MB-435 (38290 Activities)
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SF-295 (48000 Activities)
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Hs-578T (29457 Activities)
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IGROV-1 (47897 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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HT-29 (80576 Activities)
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SK-MEL-28 (48833 Activities)
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RXF 393 (41971 Activities)
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COLO 205 (50209 Activities)
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Associated Targets(non-human)
CHO-AA8 (574 Activities)
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UV4 (255 Activities)
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EMT6 (738 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 |
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Properties
| Molecular Weight: 322.21 | Molecular Weight (Monoisotopic): 321.0767 | AlogP: 3.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.37 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.32 | Np Likeness Score: -0.53 |
References
| 1. Tercel M, Wilson WR, Anderson RF, Denny WA.. (1996) Hypoxia-selective antitumor agents. 12. Nitrobenzyl quaternary salts as bioreductive prodrugs of the alkylating agent mechlorethamine., 39 (5): [PMID:8676343] [10.1021/jm9507791] |
| 2. PubChem BioAssay data set, |
Source
Source(2):