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ID: ALA3634825
Max Phase: Preclinical
Molecular Formula: C30H30FN3O3
Molecular Weight: 499.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1
Standard InChI: InChI=1S/C30H30FN3O3/c1-20(30-32-26-5-2-3-6-27(26)36-30)21-7-10-24(11-8-21)35-18-4-15-34-16-13-22(14-17-34)29-25-12-9-23(31)19-28(25)37-33-29/h2-3,5-12,19-20,22H,4,13-18H2,1H3
Standard InChI Key: TVMSDNWCQAGRCR-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Associated Targets(non-human)
Serotonin 2a (5-HT2a) receptor 3540 Activities
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Serotonin 1a (5-HT1a) receptor 8655 Activities
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Dopamine D2 receptor 7893 Activities
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Rattus norvegicus 775804 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: 499.59 | Molecular Weight (Monoisotopic): 499.2271 | AlogP: 6.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.53 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.73 | CX LogP: 5.67 | CX LogD: 4.32 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -1.27 |
References
| 1. Huang L, Zhang W, Zhang X, Yin L, Chen B, Song J.. (2015) Synthesis and pharmacological evaluation of piperidine (piperazine)-substituted benzoxazole derivatives as multi-target antipsychotics., 25 (22): [PMID:26483200] [10.1016/j.bmcl.2015.09.045] |
Source
Source(1):