ID: ALA4215608
Chembl Id: CHEMBL4215608
PubChem CID: 53364469
Max Phase: Preclinical
Molecular Formula: C21H23ClFN3O2
Molecular Weight: 403.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)CCl)c1cccc(F)c1
Standard InChI: InChI=1S/C21H23ClFN3O2/c22-14-19(27)26(17-10-6-7-15(23)13-17)20(18-11-4-5-12-24-18)21(28)25-16-8-2-1-3-9-16/h4-7,10-13,16,20H,1-3,8-9,14H2,(H,25,28)
Standard InChI Key: HHYJEFITGKRTJS-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: 403.89 | Molecular Weight (Monoisotopic): 403.1463 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.77 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.86 |
| 1. Xie Y, Dahlin JL, Oakley AJ, Casarotto MG, Board PG, Baell JB.. (2018) Reviewing Hit Discovery Literature for Difficult Targets: Glutathione Transferase Omega-1 as an Example., 61 (17): [PMID:29652143] [10.1021/acs.jmedchem.8b00318] |
| 2. Deng H, Lei Q, Wu Y, He Y, Li W.. (2020) Activity-based protein profiling: Recent advances in medicinal chemistry., 191 [PMID:32109778] [10.1016/j.ejmech.2020.112151] |
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