| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5201334
Max Phase: Preclinical
Molecular Formula: C22H31ClN6S2
Molecular Weight: 479.12
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC#CCSc1nc(Cl)nc2nc(SCC#CCN(CC)CC)n(C)c12
Standard InChI: InChI=1S/C22H31ClN6S2/c1-6-28(7-2)14-10-12-16-30-20-18-19(24-21(23)26-20)25-22(27(18)5)31-17-13-11-15-29(8-3)9-4/h6-9,14-17H2,1-5H3
Standard InChI Key: MTMOVTQMRJNNAJ-UHFFFAOYSA-N
Associated Targets(Human)
SNB-19 46794 Activities
MDA-MB-231 73002 Activities
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HFF-1 186 Activities
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C32 251 Activities
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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 |
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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: 479.12 | Molecular Weight (Monoisotopic): 478.1740 | AlogP: 3.89 | #Rotatable Bonds: 10 |
| Polar Surface Area: 50.08 | Molecular Species: BASE | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.14 | CX LogP: 5.53 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: -1.11 |
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):