ID: ALA1823890
Chembl Id: CHEMBL1823890
PubChem CID: 17616875
Max Phase: Preclinical
Molecular Formula: C15H23N3O2
Molecular Weight: 277.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1C(=O)NCCN1CCN(C)CC1
Standard InChI: InChI=1S/C15H23N3O2/c1-17-9-11-18(12-10-17)8-7-16-15(19)13-5-3-4-6-14(13)20-2/h3-6H,7-12H2,1-2H3,(H,16,19)
Standard InChI Key: GIGSTVUZJMWKOX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 277.37 | Molecular Weight (Monoisotopic): 277.1790 | AlogP: 0.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.81 | CX LogP: 0.76 | CX LogD: 0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -1.64 |
| 1. McClure KJ, Maher M, Wu N, Chaplan SR, Eckert WA, Lee DH, Wickenden AD, Hermann M, Allison B, Hawryluk N, Breitenbucher JG, Grice CA.. (2011) Discovery of a novel series of selective HCN1 blockers., 21 (18): [PMID:21824780] [10.1016/j.bmcl.2011.07.051] |
Source(1):
