ID: ALA5205374
Chembl Id: CHEMBL5205374
PubChem CID: 53593645
Max Phase: Preclinical
Molecular Formula: C12H15Cl2N3O
Molecular Weight: 288.18
Associated Items:
Canonical SMILES: Clc1ccc(OCCCNC2=NCCN2)c(Cl)c1
Standard InChI: InChI=1S/C12H15Cl2N3O/c13-9-2-3-11(10(14)8-9)18-7-1-4-15-12-16-5-6-17-12/h2-3,8H,1,4-7H2,(H2,15,16,17)
Standard InChI Key: XIKGAVKOOOYGIY-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: 288.18 | Molecular Weight (Monoisotopic): 287.0592 | AlogP: 2.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.65 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.92 | CX LogP: 2.28 | CX LogD: -0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -1.13 |
| 1. Chen X, Xu J, Wang X, Long G, You Q, Guo X.. (2021) Targeting WD Repeat-Containing Protein 5 (WDR5): A Medicinal Chemistry Perspective., 64 (15.0): [PMID:34283608] [10.1021/acs.jmedchem.1c00037] |
| 2. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787] |
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