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ID: ALA1986267
Max Phase: Preclinical
Molecular Formula: C21H27ClN2O6
Molecular Weight: 438.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)C(O)(CC)c3ccc(Cl)cc3)C12
Standard InChI: InChI=1S/C21H27ClN2O6/c1-3-21(27,15-5-7-16(22)8-6-15)19(25)29-13-14-9-11-24(28)12-10-17(18(14)24)30-20(26)23-4-2/h5-9,17-18,27H,3-4,10-13H2,1-2H3,(H,23,26)/t17-,18?,21?,24?/m1/s1
Standard InChI Key: SEONMYOZACKEOS-HNWIOCRDSA-N
Associated Targets(Human)
NCI-H23 49055 Activities
SN12C 47755 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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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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A498 42825 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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DMS-273 14108 Activities
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M19-MEL 15326 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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XF498 12972 Activities
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KM12 47707 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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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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DMS-114 15429 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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SF-295 48000 Activities
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IGROV-1 47897 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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UACC-257 46019 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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COLO 205 50209 Activities
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SN12K1 1050 Activities
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HOP-18 11577 Activities
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Associated Targets(non-human)
P388 20296 Activities
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P388/ADR 1216 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: 438.91 | Molecular Weight (Monoisotopic): 438.1558 | AlogP: 2.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: 2.82 | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: 0.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):