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SID99356264
ID: ALA1896726
Chembl Id: CHEMBL1896726
PubChem CID: 285249
Max Phase: Preclinical
Molecular Formula: C16H12N2
Molecular Weight: 232.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nccc2cc3[nH]c4ccccc4c3cc12
Standard InChI: InChI=1S/C16H12N2/c1-10-13-9-14-12-4-2-3-5-15(12)18-16(14)8-11(13)6-7-17-10/h2-9,18H,1H3
Standard InChI Key: NAFCMTKQACGNRU-UHFFFAOYSA-N
Associated Targets(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: 232.29 | Molecular Weight (Monoisotopic): 232.1000 | AlogP: 4.18 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.64 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 4 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: 0.07 |
References
| 1. PubChem BioAssay data set, |
