ID: ALA3988935
Chembl Id: CHEMBL3988935
PubChem CID: 134158155
Max Phase: Preclinical
Molecular Formula: C23H32N4O3
Molecular Weight: 412.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3ccc(C(=O)NC4CCCC4)cn23)CC1
Standard InChI: InChI=1S/C23H32N4O3/c1-23(2,3)30-22(29)26-14-12-25(13-15-26)20-11-10-19-9-8-17(16-27(19)20)21(28)24-18-6-4-5-7-18/h8-11,16,18H,4-7,12-15H2,1-3H3,(H,24,28)
Standard InChI Key: SPCDIOIUESJKLS-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: 412.53 | Molecular Weight (Monoisotopic): 412.2474 | AlogP: 3.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.71 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.84 | Np Likeness Score: -1.22 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
