ID: ALA3260558
Chembl Id: CHEMBL3260558
PubChem CID: 90675687
Max Phase: Preclinical
Molecular Formula: C22H48ClN3
Molecular Weight: 353.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCCCCNCCCCN1CCCCCCCCCCCCCC1
Standard InChI: InChI=1S/C22H47N3.ClH/c23-17-11-12-18-24-19-13-16-22-25-20-14-9-7-5-3-1-2-4-6-8-10-15-21-25;/h24H,1-23H2;1H
Standard InChI Key: JBJKWNBTEAKHKT-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: 353.64 | Molecular Weight (Monoisotopic): 353.3770 | AlogP: 5.09 | #Rotatable Bonds: 9 |
| Polar Surface Area: 41.29 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.08 | CX LogP: 5.03 | CX LogD: -3.62 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -0.42 |
| 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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