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ID: ALA2144330
Max Phase: Preclinical
Molecular Formula: C15H10N4
Molecular Weight: 246.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(-c3ccc4nncn4c3)cncc2c1
Standard InChI: InChI=1S/C15H10N4/c1-2-4-13-11(3-1)7-16-8-14(13)12-5-6-15-18-17-10-19(15)9-12/h1-10H
Standard InChI Key: BMZZFOUWJMGDQC-UHFFFAOYSA-N
Associated Targets(Human)
Interleukin-8 642 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 246.27 | Molecular Weight (Monoisotopic): 246.0905 | AlogP: 2.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.08 | 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: 4.85 | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):