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ID: ALA1480880
Max Phase: Preclinical
Molecular Formula: C16H13NO4
Molecular Weight: 283.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(=O)cc(-c3ccncc3)oc2c1OC
Standard InChI: InChI=1S/C16H13NO4/c1-19-13-4-3-11-12(18)9-14(10-5-7-17-8-6-10)21-15(11)16(13)20-2/h3-9H,1-2H3
Standard InChI Key: ALQKKXUUQCNATE-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2C19 29246 Activities
Cytochrome P450 3A4 53859 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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MDA-N 28205 Activities
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Nuclear receptor coactivator 3 240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SN12C 47755 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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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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K562 73714 Activities
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A498 42825 Activities
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MOLT-4 49676 Activities
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OVCAR-3 48710 Activities
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HOP-62 47048 Activities
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|---|
NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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U-251 51189 Activities
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OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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MDA-MB-231 73002 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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KM12 47707 Activities
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NCI-H522 44358 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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SK-MEL-2 46422 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear receptor coactivator 1 241 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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EKVX 44102 Activities
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SF-268 49410 Activities
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PC-3 62116 Activities
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MCF7 126967 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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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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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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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alpha trans-inducing protein (VP16) 945 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 |
|---|
Properties
| Molecular Weight: 283.28 | Molecular Weight (Monoisotopic): 283.0845 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.22 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: 0.46 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):