ID: ALA59388
Max Phase: Preclinical
Molecular Formula: C13H14N4O
Molecular Weight: 242.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1c(N2CCC[C@H](O)C2)[nH]c2cccnc12
Standard InChI: InChI=1S/C13H14N4O/c14-7-10-12-11(4-1-5-15-12)16-13(10)17-6-2-3-9(18)8-17/h1,4-5,9,16,18H,2-3,6,8H2/t9-/m0/s1
Standard InChI Key: CVUKCWHDPHFTBD-VIFPVBQESA-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: 242.28 | Molecular Weight (Monoisotopic): 242.1168 | AlogP: 1.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.37 | CX Basic pKa: 2.58 | CX LogP: 1.07 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.93 |
| 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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