ID: ALA537067
Max Phase: Preclinical
Molecular Formula: C21H15N5
Molecular Weight: 337.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2ccc3c(Nc4ccc5[nH]ncc5c4)ccnc3c2)nc1
Standard InChI: InChI=1S/C21H15N5/c1-2-9-22-18(3-1)14-4-6-17-20(8-10-23-21(17)12-14)25-16-5-7-19-15(11-16)13-24-26-19/h1-13H,(H,23,25)(H,24,26)
Standard InChI Key: BCCAXOOXDXWSEE-UHFFFAOYSA-N
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: 337.39 | Molecular Weight (Monoisotopic): 337.1327 | AlogP: 4.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 7.02 | CX LogP: 3.71 | CX LogD: 3.57 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.59 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):