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ID: ALA4105373
Max Phase: Preclinical
Molecular Formula: C25H22FN3O2S
Molecular Weight: 447.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)c1
Standard InChI: InChI=1S/C25H22FN3O2S/c1-32(30,31)29-23-8-2-5-18(13-23)25-15-22(26)10-9-19(25)14-24(20-6-3-11-27-16-20)21-7-4-12-28-17-21/h2-13,15-17,24,29H,14H2,1H3
Standard InChI Key: VABFAANGVSTHRS-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv1.5 1353 Activities
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) 185 Activities
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HERG 29587 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: 447.54 | Molecular Weight (Monoisotopic): 447.1417 | AlogP: 5.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.68 | CX Basic pKa: 5.63 | CX LogP: 3.66 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.10 |
References
| 1. Wolkenberg SE, Nolt MB, Bilodeau MT, Trotter BW, Manley PJ, Kett NR, Nanda KK, Wu Z, Cato MJ, Kane SA, Kiss L, Spencer RH, Wang J, Lynch JJ, Regan CP, Stump GL, Li B, White R, Yeh S, Dinsmore CJ, Lindsley CW, Hartman GD.. (2017) Discovery of MK-1832, a Kv1.5 inhibitor with improved selectivity and pharmacokinetics., 27 (4): [PMID:28131713] [10.1016/j.bmcl.2016.12.054] |
Source
Source(1):