| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3121100
Max Phase: Preclinical
Molecular Formula: C26H28FN3O2
Molecular Weight: 433.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C2CC2C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1c1ccc(F)cc1
Standard InChI: InChI=1S/C26H28FN3O2/c27-18-6-8-20(9-7-18)30-26(31)24-16-23(24)25(28-30)17-4-10-21(11-5-17)32-22-12-14-29(15-13-22)19-2-1-3-19/h4-11,19,22-24H,1-3,12-16H2
Standard InChI Key: MIFDMQMAVDEZME-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Associated Targets(non-human)
Histamine H3 receptor 2579 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 433.53 | Molecular Weight (Monoisotopic): 433.2166 | AlogP: 4.61 | #Rotatable Bonds: 5 |
| 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: 3.98 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: -0.88 |
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] |
Source
Source(1):