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ID: ALA251369
Max Phase: Preclinical
Molecular Formula: C15H15N3O5
Molecular Weight: 317.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])o1
Standard InChI: InChI=1S/C15H15N3O5/c19-15(13-5-6-14(23-13)18(20)21)16-11-3-1-2-4-12(11)17-7-9-22-10-8-17/h1-6H,7-10H2,(H,16,19)
Standard InChI Key: BIQWNNXDPVEAPZ-UHFFFAOYSA-N
Associated Targets(Human)
Macrophage colony stimulating factor receptor 5179 Activities
Microphthalmia-associated transcription factor 3197 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Giardia 1682 Activities
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HSP90 947 Activities
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V-type proton ATPase subunit c' 23 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: 317.30 | Molecular Weight (Monoisotopic): 317.1012 | AlogP: 2.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.65 | CX Basic pKa: 0.08 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -2.23 |
References
| 1. Patch RJ, Brandt BM, Asgari D, Baindur N, Chadha NK, Georgiadis T, Cheung WS, Petrounia IP, Donatelli RR, Chaikin MA, Player MR.. (2007) Potent 2'-aminoanilide inhibitors of cFMS as potential anti-inflammatory agents., 17 (22): [PMID:17904845] [10.1016/j.bmcl.2007.09.057] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(2):