| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2448556
Max Phase: Preclinical
Molecular Formula: C17H22N4O
Molecular Weight: 298.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2
Standard InChI: InChI=1S/C17H22N4O/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,22)/t11-,12-,13+
Standard InChI Key: DDHAJFBBJWHSBR-XYYAHUGASA-N
Associated Targets(Human)
Serotonin 3 (5-HT3) receptor 617 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 3a (5-HT3a) receptor 3366 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 16 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 298.39 | Molecular Weight (Monoisotopic): 298.1794 | AlogP: 1.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.13 | CX LogP: 1.43 | CX LogD: -0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -1.12 |
References
| 1. Kaumann A, King F, Young R. (1992) Indazole as an indole bioisostere: 5-HT4 receptor antagonism., 2 (5): [10.1016/S0960-894X(00)80160-2] |
| 2. PubChem BioAssay data set, |
| 3. Handzlik J, Bojarski AJ, Satała G, Kubacka M, Sadek B, Ashoor A, Siwek A, Więcek M, Kucwaj K, Filipek B, Kieć-Kononowicz K.. (2014) SAR-studies on the importance of aromatic ring topologies in search for selective 5-HT(7) receptor ligands among phenylpiperazine hydantoin derivatives., 78 [PMID:24691057] [10.1016/j.ejmech.2014.01.065] |
Source
Source(2):