ID: ALA3291022
Chembl Id: CHEMBL3291022
PubChem CID: 86298525
Max Phase: Preclinical
Molecular Formula: C13H21N3O4S
Molecular Weight: 315.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)OCCCCOc1ccc(CNC(=N)N)cc1
Standard InChI: InChI=1S/C13H21N3O4S/c1-21(17,18)20-9-3-2-8-19-12-6-4-11(5-7-12)10-16-13(14)15/h4-7H,2-3,8-10H2,1H3,(H4,14,15,16)
Standard InChI Key: WKRFGCNWUFZBLO-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 315.39 | Molecular Weight (Monoisotopic): 315.1253 | AlogP: 0.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 114.50 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.98 | CX LogP: 0.43 | CX LogD: -1.98 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.27 | Np Likeness Score: -0.50 |
| 1. Hampel T, Bruns M, Bayer M, Handgretinger R, Bruchelt G, Brückner R.. (2014) Synthesis and biological effects of new hybrid compounds composed of benzylguanidines and the alkylating group of busulfan on neuroblastoma cells., 24 (12): [PMID:24814532] [10.1016/j.bmcl.2014.04.030] |
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