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ID: ALA105739
Max Phase: Preclinical
Molecular Formula: C15H14N2O
Molecular Weight: 238.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
Standard InChI: InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8+
Standard InChI Key: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Associated Targets(Human)
Breast cancer type 1 susceptibility protein 15908 Activities
Nuclear factor NF-kappa-B p105 subunit 1459 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Cytochrome P450 2C19 29246 Activities
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Hypoxia-inducible factor 1 alpha 6027 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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Guanine nucleotide-binding protein G(i) subunit alpha-1/Regulator of G-protein signaling 12 61 Activities
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Cellular tumor antigen p53 48468 Activities
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Hemoglobin beta chain 329 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Cytochrome P450 1A2 26471 Activities
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Associated Targets(non-human)
Vascular endothelial growth factor receptor 2 134 Activities
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Muscarinic acetylcholine receptor M1 3437 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: 238.29 | Molecular Weight (Monoisotopic): 238.1106 | AlogP: 3.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.29 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.24 |
References
| 1. Vieth M, Cummins DJ.. (2000) DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors., 43 (16): [PMID:10956210] [10.1021/jm990609e] |
| 2. PubChem BioAssay data set, |
Source
Source(2):