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ID: ALA4787355
Max Phase: Preclinical
Molecular Formula: C18H17N5O
Molecular Weight: 319.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)CCCC2)c1ccccc1-c1nnn[nH]1
Standard InChI: InChI=1S/C18H17N5O/c24-18(16-8-4-3-7-15(16)17-20-22-23-21-17)19-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-11H,1-2,5-6H2,(H,19,24)(H,20,21,22,23)
Standard InChI Key: BBFJKNDNTOPZLT-UHFFFAOYSA-N
Associated Targets(Human)
Potassium channel subfamily K member 10 76 Activities
Potassium channel subfamily K member 2 490 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 319.37 | Molecular Weight (Monoisotopic): 319.1433 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.56 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.80 |
References
| 1. Iwaki Y,Yashiro K,Kokubo M,Mori T,Wieting JM,McGowan KM,Bridges TM,Engers DW,Denton JS,Kurata H,Lindsley CW. (2019) Towards a TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound: Multi-dimensional optimization of BL-1249., 29 (13.0): [PMID:31072652] [10.1016/j.bmcl.2019.04.048] |
Source
Source(1):