| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115440
Max Phase: Preclinical
Molecular Formula: C26H30N4O5S
Molecular Weight: 510.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](NC(=O)c1cc(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)n2c1COCC2)c1ccccc1
Standard InChI: InChI=1S/C26H30N4O5S/c1-3-22(18-8-5-4-6-9-18)29-25(31)21-15-23(30-12-13-35-16-24(21)30)26(32)28-17(2)19-10-7-11-20(14-19)36(27,33)34/h4-11,14-15,17,22H,3,12-13,16H2,1-2H3,(H,28,32)(H,29,31)(H2,27,33,34)/t17?,22-/m1/s1
Standard InChI Key: DRIXQDSYPNJRSY-IVAFLUGOSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 510.62 | Molecular Weight (Monoisotopic): 510.1937 | AlogP: 3.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 132.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.18 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.43 | Np Likeness Score: -1.43 |
References
| 1. (2016) Fused pyrroledicarboxamides and their use as pharmaceuticals, |
Source
Source(1):