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ID: ALA4777551
Max Phase: Preclinical
Molecular Formula: C23H28F3N3O2
Molecular Weight: 435.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccc(CN2CCN([C@H]3CC[C@@](O)(c4cccc(C(F)(F)F)c4)CC3)CC2)c[nH]1
Standard InChI: InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22-
Standard InChI Key: HGNRFWCPFKHVCH-AQYVVDRMSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily V member 6 136 Activities
Vanilloid receptor 8273 Activities
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HERG 29587 Activities
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T47D 39041 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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SK-OV-3 52876 Activities
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HEK293 82097 Activities
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Dopamine D2 receptor 23596 Activities
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Transient receptor potential cation channel subfamily V member 5 4 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Dopamine D1 receptor 9720 Activities
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Dopamine D4 receptor 7907 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Mu opioid receptor 19785 Activities
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Kappa opioid receptor 16155 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 435.49 | Molecular Weight (Monoisotopic): 435.2134 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.25 | CX Basic pKa: 8.34 | CX LogP: 2.47 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.77 | Np Likeness Score: -0.68 |
References
| 1. Cunha, Micael Rodrigues, Bhardwaj, Rajesh, Carrel, Aline Lucie, Lindinger, Sonja, Romanin, Christoph, Parise-Filho, Roberto, Hediger, Matthias A., Reymond, Jean-Louis. (2020) Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor, 11 (9): [PMID:33479695] [10.1039/d0md00145g] |
Source
Source(1):