| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2336363
Max Phase: Preclinical
Molecular Formula: C16H15NO2
Molecular Weight: 253.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(O)c1)NCc1ccccc1
Standard InChI: InChI=1S/C16H15NO2/c18-15-8-4-7-13(11-15)9-10-16(19)17-12-14-5-2-1-3-6-14/h1-11,18H,12H2,(H,17,19)/b10-9+
Standard InChI Key: ZGEIJYNGFAYBLZ-MDZDMXLPSA-N
Associated Targets(Human)
MMP-1/MMP-2 86 Activities
Matrix metalloproteinase 9 6779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Matrix metalloproteinase-2 6627 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Matrix metalloproteinase-1 7046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 253.30 | Molecular Weight (Monoisotopic): 253.1103 | AlogP: 2.72 | #Rotatable Bonds: 4 |
| 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: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -0.27 |
References
| 1. 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):