ID: ALA1823889
Chembl Id: CHEMBL1823889
Cas Number: 898448-82-3
PubChem CID: 16803385
Max Phase: Preclinical
Molecular Formula: C22H29N3O2
Molecular Weight: 367.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1C(=O)NCC(c1ccc(C)cc1)N1CCN(C)CC1
Standard InChI: InChI=1S/C22H29N3O2/c1-17-8-10-18(11-9-17)20(25-14-12-24(2)13-15-25)16-23-22(26)19-6-4-5-7-21(19)27-3/h4-11,20H,12-16H2,1-3H3,(H,23,26)
Standard InChI Key: DCDYUJVUWIMBKK-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: 367.49 | Molecular Weight (Monoisotopic): 367.2260 | AlogP: 2.72 | #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: 7.62 | CX LogP: 3.05 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -1.52 |
| 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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