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ID: ALA1607604
Max Phase: Preclinical
Molecular Formula: C17H17N3OS
Molecular Weight: 311.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NN(C(=N)S)C(c3ccccc3)C2)cc1
Standard InChI: InChI=1S/C17H17N3OS/c1-21-14-9-7-12(8-10-14)15-11-16(20(19-15)17(18)22)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,22)
Standard InChI Key: FVLMPRHVNJXADJ-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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|---|
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
ATPase family AAA domain-containing protein 5 122566 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HOP-92 41141 Activities
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UO-31 46270 Activities
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DU-145 51482 Activities
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HL-60 67320 Activities
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SK-MEL-5 47095 Activities
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SF-539 44845 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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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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HOP-62 47048 Activities
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OVCAR-8 47708 Activities
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U-251 51189 Activities
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SNB-19 46794 Activities
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OVCAR-5 45555 Activities
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TK-10 45540 Activities
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SR 39847 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
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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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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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SF-295 48000 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 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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NCI-H226 44470 Activities
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RXF 393 41971 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 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: 311.41 | Molecular Weight (Monoisotopic): 311.1092 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.69 | CX Basic pKa: 3.67 | CX LogP: 3.74 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):