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ID: ALA1984798
Max Phase: Preclinical
Molecular Formula: C20H12N2O6
Molecular Weight: 376.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O/N=c1/ccc(=O)/c(=N\OC(=O)c2ccccc2)c1=O)c1ccccc1
Standard InChI: InChI=1S/C20H12N2O6/c23-16-12-11-15(21-27-19(25)13-7-3-1-4-8-13)18(24)17(16)22-28-20(26)14-9-5-2-6-10-14/h1-12H/b21-15-,22-17+
Standard InChI Key: CWJQZXAZDYVZSW-CTZCZRIESA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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UO-31 46270 Activities
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ACHN 49357 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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K562 73714 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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U-251 51189 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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SR 39847 Activities
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SW-620 52400 Activities
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TK-10 45540 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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KM12 47707 Activities
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NCI-H322M 45589 Activities
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LOX IMVI 44321 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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NCI-H460 60772 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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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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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: 376.32 | Molecular Weight (Monoisotopic): 376.0695 | AlogP: 0.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.79 | CX LogD: 5.79 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):