ID: ALA1823679
Chembl Id: CHEMBL1823679
PubChem CID: 39734391
Max Phase: Preclinical
Molecular Formula: C19H28ClN3O
Molecular Weight: 349.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(C2(CNC(=O)c3ccccc3Cl)CCCCC2)CC1
Standard InChI: InChI=1S/C19H28ClN3O/c1-22-11-13-23(14-12-22)19(9-5-2-6-10-19)15-21-18(24)16-7-3-4-8-17(16)20/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,21,24)
Standard InChI Key: KZCCUVIXZDJUHW-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 |
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| Molecular Weight: 349.91 | Molecular Weight (Monoisotopic): 349.1921 | AlogP: 3.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.59 | CX Basic pKa: 8.09 | CX LogP: 3.24 | CX LogD: 2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -1.42 |
| 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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