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ID: ALA5193650
Max Phase: Preclinical
Molecular Formula: C15H21N5O2S
Molecular Weight: 335.43
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC#CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C
Standard InChI: InChI=1S/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)
Standard InChI Key: GYEBPTUFTBFLFI-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: 335.43 | Molecular Weight (Monoisotopic): 335.1416 | AlogP: 0.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.92 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 8.70 | CX LogP: 1.23 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -1.77 |
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):