ID: ALA3260559
Chembl Id: CHEMBL3260559
PubChem CID: 90675688
Max Phase: Preclinical
Molecular Formula: C21H46ClN3
Molecular Weight: 339.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCCCNCCCNC1CCCCCCCCCCCCCC1
Standard InChI: InChI=1S/C21H45N3.ClH/c22-17-13-18-23-19-14-20-24-21-15-11-9-7-5-3-1-2-4-6-8-10-12-16-21;/h21,23-24H,1-20,22H2;1H
Standard InChI Key: PXLODQDKLCUBOC-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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| 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 |
|---|
| Molecular Weight: 339.61 | Molecular Weight (Monoisotopic): 339.3613 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| 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: 10.79 | CX LogP: 4.57 | CX LogD: -0.82 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: 0.01 |
| 1. Muth A, Pandey V, Kaur N, Wason M, Baker C, Han X, Johnson TR, Altomare DA, Phanstiel O.. (2014) Synthesis and biological evaluation of antimetastatic agents predicated upon dihydromotuporamine C and its carbocyclic derivatives., 57 (10): [PMID:24784222] [10.1021/jm401906v] |
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