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ID: ALA2441439
Max Phase: Preclinical
Molecular Formula: C23H25N7O2
Molecular Weight: 431.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
Standard InChI: InChI=1S/C23H25N7O2/c31-22(14-17-1-4-20(5-2-17)30-16-25-26-27-30)29-11-9-28(10-12-29)8-7-18-3-6-21-19(13-18)15-24-23(21)32/h1-6,13,16H,7-12,14-15H2,(H,24,32)
Standard InChI Key: WOMNJSIJJUZEHC-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
ATP-sensitive inward rectifier potassium channel 1 862 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: 431.50 | Molecular Weight (Monoisotopic): 431.2070 | AlogP: 0.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.01 | CX LogP: 0.97 | CX LogD: 0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -1.65 |
References
| 1. Tang H, de Jesus RK, Walsh SP, Zhu Y, Yan Y, Priest BT, Swensen AM, Alonso-Galicia M, Felix JP, Brochu RM, Bailey T, Thomas-Fowlkes B, Zhou X, Pai LY, Hampton C, Hernandez M, Owens K, Roy S, Kaczorowski GJ, Yang L, Garcia ML, Pasternak A.. (2013) Discovery of a novel sub-class of ROMK channel inhibitors typified by 5-(2-(4-(2-(4-(1H-Tetrazol-1-yl)phenyl)acetyl)piperazin-1-yl)ethyl)isobenzofuran-1(3H)-one., 23 (21): [PMID:24075732] [10.1016/j.bmcl.2013.08.104] |
Source
Source(1):