ID: ALA1823875
Chembl Id: CHEMBL1823875
PubChem CID: 56672420
Max Phase: Preclinical
Molecular Formula: C22H35N3O2
Molecular Weight: 373.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCCC1
Standard InChI: InChI=1S/C22H35N3O2/c1-18(2)24-13-15-25(16-14-24)22(11-7-4-8-12-22)17-23-21(26)19-9-5-6-10-20(19)27-3/h5-6,9-10,18H,4,7-8,11-17H2,1-3H3,(H,23,26)
Standard InChI Key: ICQOHPXXADVTOI-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: 373.54 | Molecular Weight (Monoisotopic): 373.2729 | AlogP: 3.15 | #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: 8.31 | CX LogP: 3.25 | CX LogD: 2.29 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: -1.24 |
| 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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