| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2041531
Max Phase: Preclinical
Molecular Formula: C21H18N4
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)n1
Standard InChI: InChI=1S/C21H18N4/c1-15-13-16(2)25(24-15)21-22-19(17-9-5-3-6-10-17)14-20(23-21)18-11-7-4-8-12-18/h3-14H,1-2H3
Standard InChI Key: CTTGYRSMTWAMOD-UHFFFAOYSA-N
Associated Targets(non-human)
SVR 53 Activities
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: 326.40 | Molecular Weight (Monoisotopic): 326.1531 | AlogP: 4.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.34 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -1.58 |
References
| 1. Zhong H, Wees MA, Faure TD, Carrillo C, Arbiser J, Bowen JP.. (2011) The impact of ionization States of matrix metalloproteinase inhibitors on docking-based inhibitor design., 2 (6): [PMID:24900330] [10.1021/ml200031m] |
Source
Source(1):