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ID: ALA4075319
Max Phase: Preclinical
Molecular Formula: C22H26N4O5S
Molecular Weight: 458.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
Standard InChI: InChI=1S/C22H26N4O5S/c1-13-14(3-4-15-16(13)12-31-18(15)28)17(27)11-25-8-5-22(6-9-25)7-10-26(19(22)29)21-23-20(30-2)24-32-21/h3-4,17,27H,5-12H2,1-2H3/t17-/m0/s1
Standard InChI Key: VXJMKKDFKLQCQL-KRWDZBQOSA-N
Associated Targets(Human)
ATP-sensitive inward rectifier potassium channel 1 862 Activities
HERG 29587 Activities
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Associated Targets(non-human)
Canis familiaris 36305 Activities
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Rattus norvegicus 775804 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: 458.54 | Molecular Weight (Monoisotopic): 458.1624 | AlogP: 2.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 8.42 | CX LogP: 2.37 | CX LogD: 1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.68 | Np Likeness Score: -0.28 |
References
| 1. Dong S, VanGelder K, Shi ZC, Yu Y, Wu Z, Ferguson R, Guo ZZ, Tang H, Frie J, Fu Q, Gu X, Priest BT, Thomas-Fowlkes B, Weinglass A, Margulis M, Liu J, Pai LY, Hampton C, Haimbach RE, Owens K, Tong V, Xu S, Hu M, Zingaro GJ, Morissette P, Ehrhart J, Roy S, Sullivan K, Pasternak A.. (2017) Improvement of hERG-ROMK index of spirocyclic ROMK inhibitors through scaffold optimization and incorporation of novel pharmacophores., 27 (11): [PMID:28431879] [10.1016/j.bmcl.2017.03.086] |
| 2. 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):