ID: ALA5175404
Chembl Id: CHEMBL5175404
PubChem CID: 146370875
Max Phase: Preclinical
Molecular Formula: C19H21ClN4O
Molecular Weight: 356.86
Associated Items:
Canonical SMILES: CC(NC(=O)c1cccc(CNC2=NCCN2)c1)c1cccc(Cl)c1
Standard InChI: InChI=1S/C19H21ClN4O/c1-13(15-5-3-7-17(20)11-15)24-18(25)16-6-2-4-14(10-16)12-23-19-21-8-9-22-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,25)(H2,21,22,23)
Standard InChI Key: ZHGJIKXLESXIHK-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: 356.86 | Molecular Weight (Monoisotopic): 356.1404 | AlogP: 2.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.52 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.95 | CX LogP: 2.91 | CX LogD: 0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.34 |
| 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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