ID: ALA3634878
Chembl Id: CHEMBL3634878
PubChem CID: 122196425
Max Phase: Preclinical
Molecular Formula: C21H26N4O2
Molecular Weight: 366.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)nc2c(C)cc(C)nc21
Standard InChI: InChI=1S/C21H26N4O2/c1-6-24(7-2)18(26)13-25-20(16-8-10-17(27-5)11-9-16)23-19-14(3)12-15(4)22-21(19)25/h8-12H,6-7,13H2,1-5H3
Standard InChI Key: SGOGIXZBMCSNBW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 366.47 | Molecular Weight (Monoisotopic): 366.2056 | AlogP: 3.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.47 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.62 |
| 1. Narlawar R, Werry EL, Scarf AM, Hanani R, Chua SW, King VA, Barron ML, Martins RN, Ittner LM, Rendina LM, Kassiou M.. (2015) First Demonstration of Positive Allosteric-like Modulation at the Human Wild Type Translocator Protein (TSPO)., 58 (21): [PMID:26461041] [10.1021/acs.jmedchem.5b01288] |
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