ID: ALA61989
Max Phase: Preclinical
Molecular Formula: C14H16N4
Molecular Weight: 240.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1c(N2CCCCCC2)[nH]c2cccnc12
Standard InChI: InChI=1S/C14H16N4/c15-10-11-13-12(6-5-7-16-13)17-14(11)18-8-3-1-2-4-9-18/h5-7,17H,1-4,8-9H2
Standard InChI Key: DXERLGMEXBZTLS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 240.31 | Molecular Weight (Monoisotopic): 240.1375 | AlogP: 2.81 | #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: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.20 |
| 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] |
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