ID: ALA1823886
Chembl Id: CHEMBL1823886
PubChem CID: 56662020
Max Phase: Preclinical
Molecular Formula: C20H31N3O2
Molecular Weight: 345.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCCC1
Standard InChI: InChI=1S/C20H31N3O2/c1-3-25-18-9-5-4-8-17(18)19(24)21-16-20(10-6-7-11-20)23-14-12-22(2)13-15-23/h4-5,8-9H,3,6-7,10-16H2,1-2H3,(H,21,24)
Standard InChI Key: ONPQCEXLFJTISF-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 345.49 | Molecular Weight (Monoisotopic): 345.2416 | AlogP: 2.38 | #Rotatable Bonds: 6 |
| 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: 7.93 | CX LogP: 2.39 | CX LogD: 1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -1.33 |
| 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] |
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