| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2448378
Max Phase: Preclinical
Molecular Formula: C17H16N8Zn
Molecular Weight: 332.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1.[Zn]
Standard InChI: InChI=1S/C17H16N8.Zn/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15;/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25);
Standard InChI Key: IRXYDYDYZGPTNB-UHFFFAOYSA-N
Associated Targets(Human)
Tryptase 330 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: 332.37 | Molecular Weight (Monoisotopic): 332.1498 | AlogP: 1.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 157.10 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.94 | CX Basic pKa: 11.30 | CX LogP: -0.22 | CX LogD: -4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.25 | Np Likeness Score: -0.63 |
References
| 1. Leung D, Abbenante G, Fairlie DP.. (2000) Protease inhibitors: current status and future prospects., 43 (3): [PMID:10669559] [10.1021/jm990412m] |
Source
Source(1):