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ID: ALA447255
Max Phase: Preclinical
Molecular Formula: C15H10N4
Molecular Weight: 246.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccccn1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C15H10N4/c16-10-11(9-12-5-3-4-8-17-12)15-18-13-6-1-2-7-14(13)19-15/h1-9H,(H,18,19)/b11-9+
Standard InChI Key: UOIYATIRBXLMKX-PKNBQFBNSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 246.27 | Molecular Weight (Monoisotopic): 246.0905 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.49 | CX Basic pKa: 4.23 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -1.68 |
References
| 1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ.. (2008) Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents., 43 (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017] |
