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ID: ALA1733921
Max Phase: Preclinical
Molecular Formula: C22H17NO
Molecular Weight: 311.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(c1ccccc1)(c1ccccc1)c1nccc2ccccc12
Standard InChI: InChI=1S/C22H17NO/c24-22(18-10-3-1-4-11-18,19-12-5-2-6-13-19)21-20-14-8-7-9-17(20)15-16-23-21/h1-16,24H
Standard InChI Key: RWUBNIRCKNOULT-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Cystic fibrosis transmembrane conductance regulator/Golgi-associated PDZ and coiled-coil motif-containing protein 34 Activities
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Chromobox protein homolog 1 92434 Activities
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HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MDA-N 28205 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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DU-145 51482 Activities
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Malme-3M 44254 Activities
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SK-MEL-5 47095 Activities
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K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
OVCAR-3 48710 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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-5 45555 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OVCAR-8 47708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MDA-MB-231 73002 Activities
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SNB-19 46794 Activities
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TK-10 45540 Activities
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SR 39847 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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RPMI-8226 44974 Activities
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NCI-H322M 45589 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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A549 127892 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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SF-268 49410 Activities
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MCF7 126967 Activities
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PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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EKVX 44102 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SK-OV-3 52876 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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SF-295 48000 Activities
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IGROV-1 47897 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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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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Glucagon-like peptide 1 receptor 111429 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Rap guanine nucleotide exchange factor 4 11476 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: 311.38 | Molecular Weight (Monoisotopic): 311.1310 | AlogP: 4.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 4.00 | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -0.22 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):