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SID843884
ID: ALA1540598
Chembl Id: CHEMBL1540598
PubChem CID: 6603329
Max Phase: Preclinical
Molecular Formula: C17H15Br2N3O
Molecular Weight: 356.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Br.O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Br)cc1
Standard InChI: InChI=1S/C17H14BrN3O.BrH/c18-13-7-5-12(6-8-13)16(22)11-21-15-4-2-1-3-14(15)20-10-9-19-17(20)21;/h1-8H,9-11H2;1H
Standard InChI Key: PFQJYBRTHOCHNW-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: 356.22 | Molecular Weight (Monoisotopic): 355.0320 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.06 | CX LogP: 3.55 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
