ID: ALA36145
Chembl Id: CHEMBL36145
Cas Number: 110539-42-9
PubChem CID: 446182
Max Phase: Preclinical
Molecular Formula: C9H23N3
Molecular Weight: 173.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNCCCCNCCCN
Standard InChI: InChI=1S/C9H23N3/c1-2-11-7-3-4-8-12-9-5-6-10/h11-12H,2-10H2,1H3
Standard InChI Key: NBQCAFSSDFAIKS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 173.30 | Molecular Weight (Monoisotopic): 173.1892 | AlogP: 0.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.08 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.87 | CX LogP: -0.36 | CX LogD: -6.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.44 | Np Likeness Score: 0.12 |
| 1. Bergeron RJ, Feng Y, Weimar WR, McManis JS, Dimova H, Porter C, Raisler B, Phanstiel O.. (1997) A comparison of structure-activity relationships between spermidine and spermine analogue antineoplastics., 40 (10): [PMID:9154970] [10.1021/jm960849j] |
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