| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5085300
Max Phase: Preclinical
Molecular Formula: C25H30N2O5
Molecular Weight: 438.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)CCC1=O
Standard InChI: InChI=1S/C25H30N2O5/c1-15-17(3-4-18-19(15)14-32-23(18)30)22(29)13-26-10-7-25(8-11-26)9-12-27(24(25)31)20-5-6-21(28)16(20)2/h3-4,22,29H,5-14H2,1-2H3/t22-/m0/s1
Standard InChI Key: PGWBLSDFIPRYII-QFIPXVFZSA-N
Associated Targets(Human)
ATP-sensitive inward rectifier potassium channel 1 862 Activities
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 438.52 | Molecular Weight (Monoisotopic): 438.2155 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 7.92 | CX LogP: 1.75 | CX LogD: 1.12 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.73 | Np Likeness Score: 0.31 |
References
| 1. Jiang J, Ding FX, Zhou X, Bateman TJ, Dong S, Gu X, Keh deJesus R, Pio B, Tang H, Chobanian HR, Levorse D, Hu M, Thomas-Fowlkes B, Margulis M, Koehler M, Weinglass A, Gibson J, Houle K, Yudkovitz J, Hampton C, Pai LY, Samuel K, Cutarelli T, Sullivan K, Parmee ER, Davies I, Pasternak A.. (2021) Discovery of MK-8153, a Potent and Selective ROMK Inhibitor and Novel Diuretic/Natriuretic., 64 (11.0): [PMID:34038119] [10.1021/acs.jmedchem.1c00406] |
Source
Source(1):