| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266336
Max Phase: Preclinical
Molecular Formula: C9H7ClN2O
Molecular Weight: 194.62
Associated Items:
Representations
Canonical SMILES: Nc1cc(Cl)c2cccnc2c1O
Standard InChI: InChI=1S/C9H7ClN2O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,11H2
Standard InChI Key: MAHRZBYJYLDQAY-UHFFFAOYSA-N
Associated Targets(Human)
MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)
Associated Targets(non-human)
Mmp2 Matrix metalloproteinase-2 (12 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: | 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: 194.62 | Molecular Weight (Monoisotopic): 194.0247 | AlogP: 2.18 | #Rotatable Bonds: 0 |
| Polar Surface Area: 59.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.73 | CX Basic pKa: 6.06 | CX LogP: 1.60 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.50 | Np Likeness Score: -0.84 |
References
| 1. Lee H, Youn I, Demissie R, Vaid TM, Che CT, Azar DT, Han KY.. (2023) Identification of small molecule inhibitors against MMP-14 via High-Throughput screening., 85 [PMID:37094433] [10.1016/j.bmc.2023.117289] |
Source
Source(1):