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SID7966063
ID: ALA1518665
Chembl Id: CHEMBL1518665
PubChem CID: 5307993
Max Phase: Preclinical
Molecular Formula: C18H15N5
Molecular Weight: 301.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: c1ccc2c(c1)CCCN2c1nc2ccccc2n2cnnc12
Standard InChI: InChI=1S/C18H15N5/c1-3-9-15-13(6-1)7-5-11-22(15)17-18-21-19-12-23(18)16-10-4-2-8-14(16)20-17/h1-4,6,8-10,12H,5,7,11H2
Standard InChI Key: ZBKRLQLGOYDKLA-UHFFFAOYSA-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 |
|---|
Calculated Properties
| Molecular Weight: 301.35 | Molecular Weight (Monoisotopic): 301.1327 | AlogP: 3.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.36 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
