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ID: ALA2441440
Max Phase: Preclinical
Molecular Formula: C23H26N6O2
Molecular Weight: 418.50
Molecule Type: Small molecule
Associated Items:
ID: ALA2441440
Max Phase: Preclinical
Molecular Formula: C23H26N6O2
Molecular Weight: 418.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc3c(c2)COC3)CC1
Standard InChI: InChI=1S/C23H26N6O2/c30-23(14-18-2-5-22(6-3-18)29-17-24-25-26-29)28-11-9-27(10-12-28)8-7-19-1-4-20-15-31-16-21(20)13-19/h1-6,13,17H,7-12,14-16H2
Standard InChI Key: AAYRYIFNKRSGOF-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 418.50 | Molecular Weight (Monoisotopic): 418.2117 | AlogP: 1.62 | #Rotatable Bonds: 6 |
Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.17 | CX LogP: 1.78 | CX LogD: 1.58 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.92 |
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(1):