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ID: ALA5206595
Max Phase: Preclinical
Molecular Formula: C22H28N6S2
Molecular Weight: 440.64
Associated Items:
Representations
Canonical SMILES: Cn1cnc2nc(SCC#CCN3CCCC3)nc(SCC#CCN3CCCC3)c21
Standard InChI: InChI=1S/C22H28N6S2/c1-26-18-23-20-19(26)21(29-16-8-6-14-27-10-2-3-11-27)25-22(24-20)30-17-9-7-15-28-12-4-5-13-28/h18H,2-5,10-17H2,1H3
Standard InChI Key: NFVSFUZZASEUSR-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: 440.64 | Molecular Weight (Monoisotopic): 440.1817 | AlogP: 2.75 | #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: 8.33 | CX LogP: 4.00 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: -1.04 |
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):