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ID: ALA3214189
Max Phase: Preclinical
Molecular Formula: C15H12ClN5
Molecular Weight: 297.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1nnc(Cl)c2ccccc12)c1cccnc1
Standard InChI: InChI=1S/C15H12ClN5/c1-10(11-5-4-8-17-9-11)18-20-15-13-7-3-2-6-12(13)14(16)19-21-15/h2-9H,1H3,(H,20,21)/b18-10+
Standard InChI Key: NTYDXVMONNGYDK-VCHYOVAHSA-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: 297.75 | Molecular Weight (Monoisotopic): 297.0781 | AlogP: 3.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.77 | CX Basic pKa: 4.32 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
