| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5187581
Max Phase: Preclinical
Molecular Formula: C22H32N6S2
Molecular Weight: 444.67
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC#CCSc1nc(SCC#CCN(CC)CC)c2c(ncn2C)n1
Standard InChI: InChI=1S/C22H32N6S2/c1-6-27(7-2)14-10-12-16-29-21-19-20(23-18-26(19)5)24-22(25-21)30-17-13-11-15-28(8-3)9-4/h18H,6-9,14-17H2,1-5H3
Standard InChI Key: BCIWGARMQPTKSI-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 |
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HFF-1 186 Activities
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C32 251 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 444.67 | Molecular Weight (Monoisotopic): 444.2130 | AlogP: 3.24 | #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: 4.62 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.24 | Np Likeness Score: -1.01 |
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):