| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3793143
Max Phase: Preclinical
Molecular Formula: C22H24N8O3
Molecular Weight: 448.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CCN2CCN(C(=O)Cc3cnc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O
Standard InChI: InChI=1S/C22H24N8O3/c1-15-16(2-3-18-19(15)13-33-22(18)32)4-5-28-6-8-29(9-7-28)21(31)10-17-11-24-20(12-23-17)30-14-25-26-27-30/h2-3,11-12,14H,4-10,13H2,1H3
Standard InChI Key: KQKGZDNRWOXOMB-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Associated Targets(non-human)
ATP-sensitive inward rectifier potassium channel 1 313 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: 448.49 | Molecular Weight (Monoisotopic): 448.1971 | AlogP: 0.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.23 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.93 | CX LogP: 0.76 | CX LogD: 0.64 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.32 |
References
| 1. Walsh SP, Shahripour A, Tang H, de Jesus RK, Teumelsan N, Zhu Y, Frie J, 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, Ehrhart J, Roy S, Kaczorowski GJ, Yang L, Garcia ML, Pasternak A.. (2016) Differentiation of ROMK potency from hERG potency in the phenacetyl piperazine series through heterocycle incorporation., 26 (9): [PMID:27017115] [10.1016/j.bmcl.2016.03.035] |
Source
Source(1):