ID: ALA3640754
Chembl Id: CHEMBL3640754
PubChem CID: 24812794
Max Phase: Preclinical
Molecular Formula: C14H9BrN4O3
Molecular Weight: 361.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(-n2[nH]cc(-c3cncc(Br)c3)c2=O)nc1
Standard InChI: InChI=1S/C14H9BrN4O3/c15-10-3-9(4-16-6-10)11-7-18-19(13(11)20)12-2-1-8(5-17-12)14(21)22/h1-7,18H,(H,21,22)
Standard InChI Key: OVDTWFIXLJKKSM-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: 361.15 | Molecular Weight (Monoisotopic): 359.9858 | AlogP: 2.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.87 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.91 | CX Basic pKa: 4.52 | CX LogP: 0.44 | CX LogD: -2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.17 |
| 1. (2013) Substituted dipyridyl-dihydropyrazolones and use thereof, |
Source(1):
