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ID: ALA3121097
Max Phase: Preclinical
Molecular Formula: C21H27N3O2
Molecular Weight: 353.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1N=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC2C1=O
Standard InChI: InChI=1S/C21H27N3O2/c1-23-21(25)19-13-18(19)20(22-23)14-5-7-16(8-6-14)26-17-9-11-24(12-10-17)15-3-2-4-15/h5-8,15,17-19H,2-4,9-13H2,1H3
Standard InChI Key: QLBYNJNJSAHWFL-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 353.47 | Molecular Weight (Monoisotopic): 353.2103 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.14 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 2.18 | CX LogD: 0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -0.40 |
References
| 1. Hudkins RL, Josef KA, Becknell NC, Aimone LD, Lyons JA, Mathiasen JR, Gruner JA, Raddatz R.. (2014) Discovery of (1R,6S)-5-[4-(1-cyclobutyl-piperidin-4-yloxy)-phenyl]-3,4-diaza-bicyclo[4.1.0]hept-4-en-2-one (R,S-4a): histamine H(3) receptor inverse agonist demonstrating potent cognitive enhancing and wake promoting activity., 24 (5): [PMID:24513042] [10.1016/j.bmcl.2014.01.061] |
