| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115632
Max Phase: Preclinical
Molecular Formula: C27H27FN4O3
Molecular Weight: 474.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ccc(C#N)cc1
Standard InChI: InChI=1S/C27H27FN4O3/c1-3-23(20-6-4-18(15-29)5-7-20)31-26(33)22-14-24(32-12-13-35-16-25(22)32)27(34)30-17(2)19-8-10-21(28)11-9-19/h4-11,14,17,23H,3,12-13,16H2,1-2H3,(H,30,34)(H,31,33)/t17-,23-/m1/s1
Standard InChI Key: NDIGIBUKSSZYBK-UZUQRXQVSA-N
Associated Targets(Human)
Potassium channel subfamily K member 3 756 Activities
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: 474.54 | Molecular Weight (Monoisotopic): 474.2067 | AlogP: 4.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.53 | Np Likeness Score: -1.51 |
References
| 1. (2016) Fused pyrroledicarboxamides and their use as pharmaceuticals, |
Source
Source(1):