ID: ALA219460
Chembl Id: CHEMBL219460
PubChem CID: 44418814
Max Phase: Preclinical
Molecular Formula: C12H13BrN2O2
Molecular Weight: 297.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1[nH]c2ccc(Br)cc2c1CC(=O)CNO
Standard InChI: InChI=1S/C12H13BrN2O2/c1-7-10(5-9(16)6-14-17)11-4-8(13)2-3-12(11)15-7/h2-4,14-15,17H,5-6H2,1H3
Standard InChI Key: BLYBKYKSLNPVPG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 297.15 | Molecular Weight (Monoisotopic): 296.0160 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.88 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: -0.56 |
| 1. Boularot A, Giglione C, Petit S, Duroc Y, Alves de Sousa R, Larue V, Cresteil T, Dardel F, Artaud I, Meinnel T.. (2007) Discovery and refinement of a new structural class of potent peptide deformylase inhibitors., 50 (1): [PMID:17201406] [10.1021/jm060910c] |
Source(1):
