ID: ALA3526694
Chembl Id: CHEMBL3526694
Cas Number: 211319-41-4
PubChem CID: 71357122
Max Phase: Preclinical
Molecular Formula: C9H25N5
Molecular Weight: 203.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCNCCNCCNCCN
Standard InChI: InChI=1S/C9H25N5/c10-2-1-4-12-6-8-14-9-7-13-5-3-11/h12-14H,1-11H2
Standard InChI Key: VVBGSMCXGWBESC-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: 203.33 | Molecular Weight (Monoisotopic): 203.2110 | AlogP: -1.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 88.13 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.13 | CX LogP: -2.46 | CX LogD: -8.30 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.25 | Np Likeness Score: 0.05 |
| 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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