| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5191949
Max Phase: Preclinical
Molecular Formula: C24H31ClN6S2
Molecular Weight: 503.14
Associated Items:
Representations
Canonical SMILES: Cn1c(SCC#CCN2CCCCC2)nc2nc(Cl)nc(SCC#CCN3CCCCC3)c21
Standard InChI: InChI=1S/C24H31ClN6S2/c1-29-20-21(27-24(29)33-19-11-9-17-31-14-6-3-7-15-31)26-23(25)28-22(20)32-18-10-8-16-30-12-4-2-5-13-30/h2-7,12-19H2,1H3
Standard InChI Key: MXPPYKOBMXPWAV-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 |
|---|
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: 503.14 | Molecular Weight (Monoisotopic): 502.1740 | AlogP: 4.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.24 | CX LogP: 5.81 | CX LogD: 4.51 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: -1.08 |
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):