ID: ALA336842
Chembl Id: CHEMBL336842
PubChem CID: 10180988
Max Phase: Preclinical
Molecular Formula: C23H25FN2O3S
Molecular Weight: 428.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc12
Standard InChI: InChI=1S/C23H25FN2O3S/c24-16-4-5-22-17(14-16)18(15-30-22)20(27)6-7-25-8-10-26(11-9-25)19-2-1-3-21-23(19)29-13-12-28-21/h1-5,14-15,20,27H,6-13H2
Standard InChI Key: HHHBXYJMJDRSJI-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 428.53 | Molecular Weight (Monoisotopic): 428.1570 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.57 | CX LogP: 3.61 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.23 |
| 1. Orús L, Pérez-Silanes S, Oficialdegui AM, Martínez-Esparza J, Del Castillo JC, Mourelle M, Langer T, Guccione S, Donzella G, Krovat EM, Poptodorov K, Lasheras B, Ballaz S, Hervías I, Tordera R, Del Río J, Monge A.. (2002) Synthesis and molecular modeling of new 1-aryl-3-[4-arylpiperazin-1-yl]-1-propane derivatives with high affinity at the serotonin transporter and at 5-HT(1A) receptors., 45 (19): [PMID:12213056] [10.1021/jm0111200] |
| 2. Weber KC, Salum LB, Honório KM, Andricopulo AD, da Silva AB.. (2010) Pharmacophore-based 3D QSAR studies on a series of high affinity 5-HT1A receptor ligands., 45 (4): [PMID:20133028] [10.1016/j.ejmech.2009.12.059] |
| 3. Dosa PI, Amin EA.. (2016) Tactical Approaches to Interconverting GPCR Agonists and Antagonists., 59 (3): [PMID:26390077] [10.1021/acs.jmedchem.5b00982] |
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