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ID: ALA2028463
Max Phase: Preclinical
Molecular Formula: C20H21NaO7
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)[O-].[Na+]
Standard InChI: InChI=1S/C20H22O7.Na/c1-23-15-8-7-13(9-16(15)27-12-19(21)22)5-6-14-10-17(24-2)20(26-4)18(11-14)25-3;/h5-11H,12H2,1-4H3,(H,21,22);/q;+1/p-1/b6-5-;
Standard InChI Key: WEGDYWKRFGTGAR-YSMBQZINSA-M
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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DU-145 51482 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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SNB-19 46794 Activities
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DMS-273 14108 Activities
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MDA-MB-231 73002 Activities
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SR 39847 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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BT-549 31254 Activities
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PC-3 62116 Activities
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DMS-114 15429 Activities
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LXFL 529 14112 Activities
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UACC-62 47335 Activities
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CCRF-CEM 65223 Activities
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HT-29 80576 Activities
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HOP-18 11577 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 374.39 | Molecular Weight (Monoisotopic): 374.1366 | AlogP: 3.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.45 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.36 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: -0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: 0.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):