ID: ALA3675784
Chembl Id: CHEMBL3675784
PubChem CID: 49805063
Max Phase: Preclinical
Molecular Formula: C12H7Cl2N3
Molecular Weight: 264.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1cc(Cl)c2[nH]c(-c3ccccn3)nc2c1
Standard InChI: InChI=1S/C12H7Cl2N3/c13-7-5-8(14)11-10(6-7)16-12(17-11)9-3-1-2-4-15-9/h1-6H,(H,16,17)
Standard InChI Key: YKAMBPYFJNVYOP-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: 264.12 | Molecular Weight (Monoisotopic): 263.0017 | AlogP: 3.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.36 | CX Basic pKa: 1.98 | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: -1.61 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
