| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3897426
Max Phase: Preclinical
Molecular Formula: C31H35FN4O2
Molecular Weight: 514.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(F)ccc2N2CCN(CCCCCC(=O)NCc3ccc(C#N)cc3)CC2)cc1
Standard InChI: InChI=1S/C31H35FN4O2/c1-38-28-13-10-26(11-14-28)29-21-27(32)12-15-30(29)36-19-17-35(18-20-36)16-4-2-3-5-31(37)34-23-25-8-6-24(22-33)7-9-25/h6-15,21H,2-5,16-20,23H2,1H3,(H,34,37)
Standard InChI Key: PYMZBBSVTWGBTF-UHFFFAOYSA-N
Associated Targets(Human)
HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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Associated Targets(non-human)
Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)
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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: 514.65 | Molecular Weight (Monoisotopic): 514.2744 | AlogP: 5.37 | #Rotatable Bonds: 11 |
| Polar Surface Area: 68.60 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.59 | CX LogP: 5.45 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -1.35 |
References
| 1. Lacivita E, Podlewska S, Speranza L, Niso M, Satała G, Perrone R, Perrone-Capano C, Bojarski AJ, Leopoldo M.. (2016) Structural modifications of the serotonin 5-HT7 receptor agonist N-(4-cyanophenylmethyl)-4-(2-biphenyl)-1-piperazinehexanamide (LP-211) to improve in vitro microsomal stability: A case study., 120 [PMID:27318552] [10.1016/j.ejmech.2016.05.005] |
Source
Source(1):