ID: ALA303056
Max Phase: Preclinical
Molecular Formula: C10H10N4
Molecular Weight: 186.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1[nH]c2cccnc2c1C#N
Standard InChI: InChI=1S/C10H10N4/c1-14(2)10-7(6-11)9-8(13-10)4-3-5-12-9/h3-5,13H,1-2H3
Standard InChI Key: YXXSSFJVAKKUSO-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: 186.22 | Molecular Weight (Monoisotopic): 186.0905 | AlogP: 1.50 | #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: 12.42 | CX Basic pKa: 2.71 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.73 | Np Likeness Score: -1.21 |
| 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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