| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186709
Max Phase: Preclinical
Molecular Formula: C22H27ClN6S2
Molecular Weight: 475.09
Associated Items:
Representations
Canonical SMILES: Cn1c(SCC#CCN2CCCC2)nc2nc(Cl)nc(SCC#CCN3CCCC3)c21
Standard InChI: InChI=1S/C22H27ClN6S2/c1-27-18-19(25-22(27)31-17-9-7-15-29-12-4-5-13-29)24-21(23)26-20(18)30-16-8-6-14-28-10-2-3-11-28/h2-5,10-17H2,1H3
Standard InChI Key: BSKVFTBDZOGPMX-UHFFFAOYSA-N
Associated Targets(Human)
SNB-19 46794 Activities
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HFF-1 186 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
C32 251 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 475.09 | Molecular Weight (Monoisotopic): 474.1427 | AlogP: 3.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.37 | CX LogP: 4.92 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -1.13 |
References
| 1. Łowicki D, Przybylski P.. (2022) Tandem construction of biological relevant aliphatic 5-membered N-heterocycles., 235 [PMID:35344904] [10.1016/j.ejmech.2022.114303] |
Source
Source(1):