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ID: ALA1471409
Max Phase: Preclinical
Molecular Formula: C15H30N4O2S
Molecular Weight: 330.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(NCCCN1CCOCC1)NCCCN1CCOCC1
Standard InChI: InChI=1S/C15H30N4O2S/c22-15(16-3-1-5-18-7-11-20-12-8-18)17-4-2-6-19-9-13-21-14-10-19/h1-14H2,(H2,16,17,22)
Standard InChI Key: DMJQQHJNZVGDJV-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
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: 330.50 | Molecular Weight (Monoisotopic): 330.2089 | AlogP: -0.10 | #Rotatable Bonds: 8 |
Polar Surface Area: 49.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.14 | CX LogP: -0.31 | CX LogD: -0.52 |
Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -1.38 |
References
1. PubChem BioAssay data set, |