ID: ALA2336362
Max Phase: Preclinical
Molecular Formula: C15H13NO2
Molecular Weight: 239.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1cccc(O)c1)Nc1ccccc1
Standard InChI: InChI=1S/C15H13NO2/c17-14-8-4-5-12(11-14)9-10-15(18)16-13-6-2-1-3-7-13/h1-11,17H,(H,16,18)/b10-9+
Standard InChI Key: BXDHXEGLUPHJCL-MDZDMXLPSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 239.27 | Molecular Weight (Monoisotopic): 239.0946 | AlogP: 3.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -0.40 |
| 1. Vishnoi S, Agrawal V, Kasana VK.. (2009) Synthesis and structure--activity relationships of substituted cinnamic acids and amide analogues: a new class of herbicides., 57 (8): [PMID:19368353] [10.1021/jf8034385] |
| 2. Shi ZH, Li NG, Shi QP, Tang H, Tang YP, Li W, Yin L, Yang JP, Duan JA.. (2013) Synthesis and structure-activity relationship analysis of caffeic acid amides as selective matrix metalloproteinase inhibitors., 23 (5): [PMID:23375794] [10.1016/j.bmcl.2013.01.027] |
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