ID: ALA2336346
Max Phase: Preclinical
Molecular Formula: C16H15NO2
Molecular Weight: 253.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C16H15NO2/c1-12-2-7-14(8-3-12)17-16(19)11-6-13-4-9-15(18)10-5-13/h2-11,18H,1H3,(H,17,19)/b11-6+
Standard InChI Key: JKPCWPAVEKIDRM-IZZDOVSWSA-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: 253.30 | Molecular Weight (Monoisotopic): 253.1103 | AlogP: 3.35 | #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: 9.42 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -0.52 |
| 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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