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ID: ALA3612810
Max Phase: Preclinical
Molecular Formula: C24H28N4O5
Molecular Weight: 452.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
Standard InChI: InChI=1S/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/m0/s1
Standard InChI Key: QZUKGDYPSXQBSQ-VXKWHMMOSA-N
Associated Targets(Human)
ATP-sensitive inward rectifier potassium channel 1 862 Activities
HERG 29587 Activities
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Inward rectifier potassium channel 4 7 Activities
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Inward rectifier potassium channel 2 37 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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Sodium channel protein type II alpha subunit 504 Activities
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Sodium channel protein type VII alpha subunit 136 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C8 1492 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Cavia porcellus 23802 Activities
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Plasma 10718 Activities
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Plasma 810 Activities
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ATP-sensitive inward rectifier potassium channel 1 313 Activities
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Canis familiaris 36305 Activities
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Rhesus monkey 3147 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: 452.51 | Molecular Weight (Monoisotopic): 452.2060 | AlogP: 1.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.15 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 7.01 | CX LogP: 1.01 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -0.23 |
References
| 1. Walsh SP, Shahripour A, Tang H, Teumelsan N, Frie J, Zhu Y, Priest BT, Swensen AM, Liu J, Margulis M, Visconti R, Weinglass A, Felix JP, Brochu RM, Bailey T, Thomas-Fowlkes B, Alonso-Galicia M, Zhou X, Pai LY, Corona A, Hampton C, Hernandez M, Bentley R, Chen J, Shah K, Metzger J, Forrest M, Owens K, Tong V, Ha S, Roy S, Kaczorowski GJ, Yang L, Parmee E, Garcia ML, Sullivan K, Pasternak A.. (2015) Discovery of a Potent and Selective ROMK Inhibitor with Pharmacokinetic Properties Suitable for Preclinical Evaluation., 6 (7): [PMID:26191360] [10.1021/ml500440u] |
| 2. (2015) Inhibitors of the renal outer medullary potassium channel, |
Source
Source(2):