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ID: ALA428784
Max Phase: Preclinical
Molecular Formula: C18H19NO5
Molecular Weight: 329.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(OC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C18H19NO5/c1-18(2,3)11-4-7-13(8-5-11)24-17(23)19-12-6-9-15(20)14(10-12)16(21)22/h4-10,20H,1-3H3,(H,19,23)(H,21,22)
Standard InChI Key: QDDQSSZZYNCVHC-UHFFFAOYSA-N
Associated Targets(Human)
DNA-binding protein inhibitor ID-1 18 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Serine-protein kinase ATM 4198 Activities
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DNA polymerase beta 23632 Activities
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Cytochrome P450 2D6 33882 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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MDA-N 28205 Activities
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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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HOP-92 41141 Activities
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HL-60 67320 Activities
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SF-539 44845 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
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A498 42825 Activities
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OVCAR-3 48710 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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OVCAR-5 45555 Activities
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MDA-MB-231 73002 Activities
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SNB-19 46794 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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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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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
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A549 127892 Activities
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SNB-75 44215 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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EKVX 44102 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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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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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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Fatty acid synthase 3390 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Anthrax lethal factor 7585 Activities
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Plasmodium falciparum 966862 Activities
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|---|
Luciferin 4-monooxygenase 66902 Activities
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|---|
Thioredoxin reductase 1, cytoplasmic 45279 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: 329.35 | Molecular Weight (Monoisotopic): 329.1263 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.61 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.82 |
References
| 1. Betzi S, Restouin A, Opi S, Arold ST, Parrot I, Guerlesquin F, Morelli X, Collette Y.. (2007) Protein protein interaction inhibition (2P2I) combining high throughput and virtual screening: Application to the HIV-1 Nef protein., 104 (49): [PMID:18042718] [10.1073/pnas.0707130104] |
| 2. Betzi S, Restouin A, Opi S, Arold ST, Parrot I, Guerlesquin F, Morelli X, Collette Y.. (2007) Protein protein interaction inhibition (2P2I) combining high throughput and virtual screening: Application to the HIV-1 Nef protein., 104 (49): [PMID:18042718] [10.1073/pnas.0707130104] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
Source
Source(2):