ID: ALA5289201
Chembl Id: CHEMBL5289201
Max Phase: Preclinical
Molecular Formula: C19H20Br2N4O3
Molecular Weight: 512.20
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cc2c(cc1Br)c1cc(Br)ccc1n2CC(O)CN1CCNCC1
Standard InChI: InChI=1S/C19H20Br2N4O3/c20-12-1-2-17-14(7-12)15-8-16(21)19(25(27)28)9-18(15)24(17)11-13(26)10-23-5-3-22-4-6-23/h1-2,7-9,13,22,26H,3-6,10-11H2
Standard InChI Key: QWOWGGGCFKPAQB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 512.20 | Molecular Weight (Monoisotopic): 509.9902 | AlogP: 3.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.57 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.28 | CX LogP: 3.64 | CX LogD: 1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -1.08 |
| 1. Pogmore JP, Uehling D, Andrews DW.. (2021) Pharmacological Targeting of Executioner Proteins: Controlling Life and Death., 64 (9.0): [PMID:33939407] [10.1021/acs.jmedchem.0c02200] |
Source(1):
