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ID: ALA108461
Max Phase: Preclinical
Molecular Formula: C20H18N2O4
Molecular Weight: 350.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c(NCC3CO3)ccc(NCC3CO3)c21
Standard InChI: InChI=1S/C20H18N2O4/c23-19-13-3-1-2-4-14(13)20(24)18-16(22-8-12-10-26-12)6-5-15(17(18)19)21-7-11-9-25-11/h1-6,11-12,21-22H,7-10H2
Standard InChI Key: LGYRALFKRRVBET-UHFFFAOYSA-N
Associated Targets(Human)
SN12C 47755 Activities
MDA-N 28205 Activities
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ACHN 49357 Activities
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NCI-H23 49055 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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A498 42825 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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HOP-62 47048 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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MDA-MB-231 73002 Activities
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SNB-19 46794 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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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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HCC 2998 41480 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCT-116 91556 Activities
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HCT-15 51914 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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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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T47D 39041 Activities
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UACC-62 47335 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 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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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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Associated Targets(non-human)
Pseudomonas fluorescens 1630 Activities
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Aspergillus niger 16508 Activities
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Aureobasidium pullulans 46 Activities
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Amorphotheca resinae 75 Activities
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Chaetomium globosum 22 Activities
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Talaromyces funiculosus 619 Activities
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Plumeria rubra 3 Activities
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Auxenochlorella pyrenoidosa 3 Activities
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Dolichospermum flos-aquae 8 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Globisporangium ultimum 223 Activities
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Phytophthora capsici 336 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: 350.37 | Molecular Weight (Monoisotopic): 350.1267 | AlogP: 2.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.71 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.00 |
References
| 1. Lidert Z, Young DH, Bowers-Daines MM, Sherba SE, Mehta RJ, Lange BC, Swithenbank C, Kiyokawa H, Johnson MG, Morris-Natschke SL, Lee K. (1997) 1,4-Bis-(2,3-epoxypropylamino)-9,10-anthracenedione and related compounds as potent antifungal and antimicrobial agents, 7 (24): [10.1016/S0960-894X(97)10176-7] |
| 2. Lee KH.. (2010) Discovery and development of natural product-derived chemotherapeutic agents based on a medicinal chemistry approach., 73 (3): [PMID:20187635] [10.1021/np900821e] |
| 3. PubChem BioAssay data set, |
Source
Source(2):