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ID: ALA4759521
Max Phase: Preclinical
Molecular Formula: C15H8BrF4NO3S
Molecular Weight: 438.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(F)c(Br)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
Standard InChI: InChI=1S/C15H8BrF4NO3S/c16-10-5-9(14(23)24)12(6-11(10)17)21-13(22)7-1-3-8(4-2-7)25-15(18,19)20/h1-6H,(H,21,22)(H,23,24)
Standard InChI Key: GIWMAACCICFCDQ-UHFFFAOYSA-N
Associated Targets(Human)
Norepinephrine transporter 10102 Activities
Serotonin 1a (5-HT1a) receptor 14969 Activities
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Cysteinyl leukotriene receptor 1 2118 Activities
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Androgen Receptor 11781 Activities
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Adenosine A2a receptor 16305 Activities
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Adenosine A1 receptor 17603 Activities
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Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 92 Activities
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Potassium channel subfamily K member 4 18 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
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Voltage-gated potassium channel subunit Kv7.3 20 Activities
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Voltage-gated potassium channel subunit Kv7.1 147 Activities
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Voltage-gated potassium channel subunit Kv7.2 337 Activities
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Kv channel-interacting protein 2 5 Activities
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Voltage-gated potassium channel subunit Kv4.3 100 Activities
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Voltage-gated potassium channel subunit Kv1.3 1067 Activities
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Intermediate conductance calcium-activated potassium channel protein 4 87 Activities
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Inward rectifier potassium channel 2 37 Activities
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Potassium channel subfamily K member 10 76 Activities
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Potassium channel subfamily K member 2 490 Activities
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Dopamine transporter 10535 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: 438.20 | Molecular Weight (Monoisotopic): 436.9344 | AlogP: 5.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 6.25 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.52 |
References
| 1. Iwaki Y,Yashiro K,Kokubo M,Mori T,Wieting JM,McGowan KM,Bridges TM,Engers DW,Denton JS,Kurata H,Lindsley CW. (2019) Towards a TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound: Multi-dimensional optimization of BL-1249., 29 (13.0): [PMID:31072652] [10.1016/j.bmcl.2019.04.048] |
Source
Source(1):