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ID: ALA64501
Max Phase: Preclinical
Molecular Formula: C13H14N4
Molecular Weight: 226.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N2CCCCC2)[nH]c2cccnc12
Standard InChI: InChI=1S/C13H14N4/c14-9-10-12-11(5-4-6-15-12)16-13(10)17-7-2-1-3-8-17/h4-6,16H,1-3,7-8H2
Standard InChI Key: AJWXIDJKSHAVHR-UHFFFAOYSA-N
Associated Targets(Human)
KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (435 Activities)
KCNJ11 Tclin Sulfonylurea receptors; K-ATP channels (596 Activities)
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Associated Targets(non-human)
Sus scrofa (849 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: 226.28 | Molecular Weight (Monoisotopic): 226.1218 | AlogP: 2.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 2.59 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.27 |
References
| 1. Turner SC, Carroll WA, White TK, Gopalakrishnan M, Coghlan MJ, Shieh CC, Zhang XF, Parihar AS, Buckner SA, Milicic I, Sullivan JP.. (2003) The discovery of a new class of large-conductance Ca2+-activated K+ channel opener targeted for overactive bladder: synthesis and structure-activity relationships of 2-amino-4-azaindoles., 13 (12): [PMID:12781183] [10.1016/s0960-894x(03)00324-x] |
Source
Source(1):