ID: ALA1823879
Chembl Id: CHEMBL1823879
PubChem CID: 56668937
Max Phase: Preclinical
Molecular Formula: C23H35N3O2
Molecular Weight: 385.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1C(=O)NCC1(N2CCN(C3CC3)CC2)CCCCC1
Standard InChI: InChI=1S/C23H35N3O2/c1-2-28-21-9-5-4-8-20(21)22(27)24-18-23(12-6-3-7-13-23)26-16-14-25(15-17-26)19-10-11-19/h4-5,8-9,19H,2-3,6-7,10-18H2,1H3,(H,24,27)
Standard InChI Key: NZCJBWNCSCYPKE-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: 385.55 | Molecular Weight (Monoisotopic): 385.2729 | AlogP: 3.30 | #Rotatable Bonds: 7 |
| 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: 8.10 | CX LogP: 3.30 | CX LogD: 2.52 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -1.29 |
| 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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