ID: ALA2270360
Chembl Id: CHEMBL2270360
PubChem CID: 76315946
Max Phase: Preclinical
Molecular Formula: C18H19BrN2O2
Molecular Weight: 375.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(CCC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
Standard InChI: InChI=1S/C18H19BrN2O2/c1-3-7-11(8-4-2)13-14(19)15-16(18(23)17(13)22)21-10-6-5-9-12(21)20-15/h5-6,9-11H,3-4,7-8H2,1-2H3
Standard InChI Key: CHQFOEBBWBCMAV-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: Small molecule | 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: 375.27 | Molecular Weight (Monoisotopic): 374.0630 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.21 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -0.54 |
| 1. Oettmeier W, Masson K, Hecht H.. (2001) Heterocyclic ortho-quinones, a novel type of Photosystem II inhibitors., 1504 (2): [PMID:11245798] [10.1016/s0005-2728(00)00263-2] |
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