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ID: ALA1973193
Max Phase: Preclinical
Molecular Formula: C22H23NO7
Molecular Weight: 413.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2c3cc4c(cc3C(O)C3CCC(=O)N23)OCO4)cc(OC)c1OC
Standard InChI: InChI=1S/C22H23NO7/c1-26-17-6-11(7-18(27-2)22(17)28-3)20-12-8-15-16(30-10-29-15)9-13(12)21(25)14-4-5-19(24)23(14)20/h6-9,14,20-21,25H,4-5,10H2,1-3H3
Standard InChI Key: JMFYERZFZOBXHV-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
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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DU-145 51482 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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A498 42825 Activities
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K562 73714 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-5 45555 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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MDA-MB-231 73002 Activities
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TK-10 45540 Activities
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SR 39847 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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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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A549 127892 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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IGROV-1 47897 Activities
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SF-295 48000 Activities
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786-0 47912 Activities
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Hs-578T 29457 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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COLO 205 50209 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
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Mechanisms of Action
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Properties
| Molecular Weight: 413.43 | Molecular Weight (Monoisotopic): 413.1475 | AlogP: 2.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.82 | Np Likeness Score: 0.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):