| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282693
Max Phase: Preclinical
Molecular Formula: C14H12N4O3
Molecular Weight: 284.27
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccco1)Nc1c[nH]c2cccnc2c1=O
Standard InChI: InChI=1S/C14H12N4O3/c19-13-11(8-16-10-4-1-5-15-12(10)13)18-14(20)17-7-9-3-2-6-21-9/h1-6,8H,7H2,(H,16,19)(H2,17,18,20)
Standard InChI Key: KZIXSBJABRBDBO-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 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: 284.27 | Molecular Weight (Monoisotopic): 284.0909 | AlogP: 1.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.65 | CX Basic pKa: 2.69 | CX LogP: 0.73 | CX LogD: 0.73 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.65 |
References
| 1. Sanyal S, Amin SA, Banerjee P, Gayen S, Jha T.. (2022) A review of MMP-2 structures and binding mode analysis of its inhibitors to strategize structure-based drug design., 74 [PMID:36244233] [10.1016/j.bmc.2022.117044] |
Source
Source(1):