ID: ALA3526695
Chembl Id: CHEMBL3526695
PubChem CID: 46901269
Max Phase: Preclinical
Molecular Formula: C11H27N5O
Molecular Weight: 245.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCCNCCNCCNCCCN
Standard InChI: InChI=1S/C11H27N5O/c1-11(17)16-10-9-15-8-7-14-6-5-13-4-2-3-12/h13-15H,2-10,12H2,1H3,(H,16,17)
Standard InChI Key: KJKWCXMWSYWLNK-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: 245.37 | Molecular Weight (Monoisotopic): 245.2216 | AlogP: -1.76 | #Rotatable Bonds: 12 |
| Polar Surface Area: 91.21 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.04 | CX LogP: -2.64 | CX LogD: -7.36 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.26 | Np Likeness Score: -0.13 |
| 1. Hyvönen MT, Weisell J, Khomutov AR, Alhonen L, Vepsäläinen J, Keinänen TA.. (2013) Metabolism of triethylenetetramine and 1,12-diamino-3,6,9-triazadodecane by the spermidine/spermine-N(1)-acetyltransferase and thialysine acetyltransferase., 41 (1): [PMID:23024204] [10.1124/dmd.112.047274] |
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