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ID: ALA2313230
Max Phase: Preclinical
Molecular Formula: C19H20N3OP
Molecular Weight: 337.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(c1cncnc1)P(=O)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C19H20N3OP/c1-2-13-22(17-14-20-16-21-15-17)24(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,14-16H,2,13H2,1H3
Standard InChI Key: GJNNRVZGIZOTOO-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Intermediate conductance calcium-activated potassium channel protein 4 87 Activities
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Voltage-gated potassium channel subunit Kv1.5 1353 Activities
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Associated Targets(non-human)
Oryctolagus cuniculus 11301 Activities
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Plasma 649 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: 337.36 | Molecular Weight (Monoisotopic): 337.1344 | AlogP: 3.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.64 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -0.64 |
References
| 1. Olsson RI, Jacobson I, Boström J, Fex T, Björe A, Olsson C, Sundell J, Gran U, Öhrn A, Nordin A, Gyll J, Thorstensson M, Hayen A, Aplander K, Hidestål O, Jiang F, Linhardt G, Forsström E, Collins T, Sundqvist M, Lindhardt E, Åstrand A, Löfberg B.. (2013) Synthesis and evaluation of diphenylphosphinic amides and diphenylphosphine oxides as inhibitors of Kv1.5., 23 (3): [PMID:23260347] [10.1016/j.bmcl.2012.11.098] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):