| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088689
Max Phase: Preclinical
Molecular Formula: C16H17N5S
Molecular Weight: 311.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2ccc(S)cc2)nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C16H17N5S/c1-10-9-15(18-13-4-6-14(22)7-5-13)19-16(17-10)21-12(3)8-11(2)20-21/h4-9,22H,1-3H3,(H,17,18,19)
Standard InChI Key: XOIDQLMNLUVGJU-UHFFFAOYSA-N
Associated Targets(non-human)
Small conductance calcium-activated potassium channel protein 2 74 Activities
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 |
|---|
Properties
| Molecular Weight: 311.41 | Molecular Weight (Monoisotopic): 311.1205 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.63 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.04 | CX Basic pKa: 2.42 | CX LogP: 3.40 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -2.19 |
References
| 1. El-Sayed NS, Nam YW, Egorova PA, Nguyen HM, Orfali R, Rahman MA, Yang G, Wulff H, Bezprozvanny I, Parang K, Zhang M.. (2022) Structure-Activity Relationship Study of Subtype-Selective Positive Modulators of KCa2 Channels., 65 (1.0): [PMID:34962403] [10.1021/acs.jmedchem.1c01473] |
Source
Source(1):