| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187183
Max Phase: Preclinical
Molecular Formula: C20H28N4O3
Molecular Weight: 372.47
Associated Items:
Representations
Canonical SMILES: CNC(=O)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC)C(C)C
Standard InChI: InChI=1S/C20H28N4O3/c1-12(2)15(10-18(25)21-3)19(26)24-17(20(27)22-4)9-13-11-23-16-8-6-5-7-14(13)16/h5-8,11-12,15,17,23H,9-10H2,1-4H3,(H,21,25)(H,22,27)(H,24,26)/t15-,17+/m1/s1
Standard InChI Key: PFBWZAGFLVKAGR-WBVHZDCISA-N
Associated Targets(Human)
Matrix metalloproteinase-1 7046 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 372.47 | Molecular Weight (Monoisotopic): 372.2161 | AlogP: 1.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: | CX LogP: 0.93 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.22 |
References
| 1. Tsuchiya A, Kobayashi M, Kamatari YO, Mitsunaga T, Yamauchi K.. (2022) Development of flavonoid probes and the binding mode of the target protein and quercetin derivatives., 68 [PMID:35667156] [10.1016/j.bmc.2022.116854] |
Source
Source(1):