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ID: ALA2336789
Max Phase: Preclinical
Molecular Formula: C15H12ClNO2
Molecular Weight: 273.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(O)c1)Nc1ccccc1Cl
Standard InChI: InChI=1S/C15H12ClNO2/c16-13-6-1-2-7-14(13)17-15(19)9-8-11-4-3-5-12(18)10-11/h1-10,18H,(H,17,19)/b9-8+
Standard InChI Key: OMUJIZDFZQJYDG-CMDGGOBGSA-N
Associated Targets(Human)
MMP-1/MMP-2 86 Activities
Matrix metalloproteinase 9 6779 Activities
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Matrix metalloproteinase-2 6627 Activities
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Matrix metalloproteinase-1 7046 Activities
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Associated Targets(non-human)
Radish 446 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
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Properties
| Molecular Weight: 273.72 | Molecular Weight (Monoisotopic): 273.0557 | AlogP: 3.70 | #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: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.75 |
References
| 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] |
Source
Source(1):