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SID49672869
ID: ALA3188031
Chembl Id: CHEMBL3188031
PubChem CID: 135472516
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O
Molecular Weight: 297.75
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(Cl)c1
Standard InChI: InChI=1S/C16H12ClN3O/c17-13-5-3-4-11(8-13)16(21)20-19-10-12-9-18-15-7-2-1-6-14(12)15/h1-10,18H,(H,20,21)/b19-10+
Standard InChI Key: MVESHDQZRAXEOZ-VXLYETTFSA-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: 297.75 | Molecular Weight (Monoisotopic): 297.0669 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.23 | CX Basic pKa: 1.04 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -1.67 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
