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ID: ALA2146870
Max Phase: Preclinical
Molecular Formula: C24H26N2O4
Molecular Weight: 406.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCc2cc(CCN3CCN(CCc4ccc5c(c4)COC5=O)CC3)ccc21
Standard InChI: InChI=1S/C24H26N2O4/c27-23-21-3-1-17(13-19(21)15-29-23)5-7-25-9-11-26(12-10-25)8-6-18-2-4-22-20(14-18)16-30-24(22)28/h1-4,13-14H,5-12,15-16H2
Standard InChI Key: PYUXNNYRCHVGKZ-UHFFFAOYSA-N
Associated Targets(Human)
ATP-sensitive inward rectifier potassium channel 1 862 Activities
HERG 29587 Activities
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ATP-sensitive inward rectifier potassium channel 10 10 Activities
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Inward rectifier potassium channel 13 9 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: 406.48 | Molecular Weight (Monoisotopic): 406.1893 | AlogP: 2.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 7.84 | CX LogP: 3.17 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -0.15 |
References
| 1. Tang H, Walsh SP, Yan Y, de Jesus RK, Shahripour A, Teumelsan N, Zhu Y, Ha S, Owens KA, Thomas-Fowlkes BS, Felix JP, Liu J, Kohler M, Priest BT, Bailey T, Brochu R, Alonso-Galicia M, Kaczorowski GJ, Roy S, Yang L, Mills SG, Garcia ML, Pasternak A.. (2012) Discovery of Selective Small Molecule ROMK Inhibitors as Potential New Mechanism Diuretics., 3 (5): [PMID:24900480] [10.1021/ml3000066] |
| 2. Tang H, Zhu Y, Teumelsan N, Walsh SP, Shahripour A, Priest BT, Swensen AM, Felix JP, Brochu RM, Bailey T, Thomas-Fowlkes B, Pai LY, Hampton C, Corona A, Hernandez M, Metzger J, Forrest M, Zhou X, Owens K, Tong V, Parmee E, Roy S, Kaczorowski GJ, Yang L, Alonso-Galicia M, Garcia ML, Pasternak A.. (2016) Discovery of MK-7145, an Oral Small Molecule ROMK Inhibitor for the Treatment of Hypertension and Heart Failure., 7 (7): [PMID:27437080] [10.1021/acsmedchemlett.6b00122] |
Source
Source(1):