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SID22414031
ID: ALA1312463
Chembl Id: CHEMBL1312463
PubChem CID: 903405
Max Phase: Preclinical
Molecular Formula: C13H12BrN3O
Molecular Weight: 306.16
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cn1cc(Br)c(C(=O)N2CCc3ccccc32)n1
Standard InChI: InChI=1S/C13H12BrN3O/c1-16-8-10(14)12(15-16)13(18)17-7-6-9-4-2-3-5-11(9)17/h2-5,8H,6-7H2,1H3
Standard InChI Key: WJIZIAAAYGEXMI-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: 306.16 | Molecular Weight (Monoisotopic): 305.0164 | AlogP: 2.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
