ID: ALA5209881
Chembl Id: CHEMBL5209881
PubChem CID: 134258658
Max Phase: Preclinical
Molecular Formula: C23H31N3O2
Molecular Weight: 381.52
Associated Items:
Canonical SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)ccc1C1(N2CCN(C)CC2)CC1
Standard InChI: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3
Standard InChI Key: ASRLBLHATMXGPC-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: 381.52 | Molecular Weight (Monoisotopic): 381.2416 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.66 | CX LogP: 2.42 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -0.01 |
| 1. EUbOPEN. (2023) EUbOPEN Chemical Probe Library 2, [10.6019/CHEMBL5209667] |
Source(1):
