| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115509
Max Phase: Preclinical
Molecular Formula: C28H32N4O4
Molecular Weight: 488.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc(OC)nc2)n2c1COCC2)c1ccccc1
Standard InChI: InChI=1S/C28H32N4O4/c1-3-22(19-8-5-4-6-9-19)30-27(33)21-16-24(31-14-15-36-18-25(21)31)28(34)32-13-7-10-23(32)20-11-12-26(35-2)29-17-20/h4-6,8-9,11-12,16-17,22-23H,3,7,10,13-15,18H2,1-2H3,(H,30,33)/t22-,23-/m1/s1
Standard InChI Key: WZNATJIXJLJMQG-DHIUTWEWSA-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: 488.59 | Molecular Weight (Monoisotopic): 488.2424 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.59 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.54 | Np Likeness Score: -1.24 |
References
| 1. (2016) Fused pyrroledicarboxamides and their use as pharmaceuticals, |
Source
Source(1):