ID: ALA3127367
Chembl Id: CHEMBL3127367
PubChem CID: 76321960
Max Phase: Preclinical
Molecular Formula: C16H39ClN6O
Molecular Weight: 330.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCCCC[C@H](N)C(=O)NCCCNCCCCNCCCN
Standard InChI: InChI=1S/C16H38N6O.ClH/c17-8-2-1-7-15(19)16(23)22-14-6-13-21-11-4-3-10-20-12-5-9-18;/h15,20-21H,1-14,17-19H2,(H,22,23);1H/t15-;/m0./s1
Standard InChI Key: STXCGVQJROOTFC-RSAXXLAASA-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: 330.52 | Molecular Weight (Monoisotopic): 330.3107 | AlogP: -0.74 | #Rotatable Bonds: 17 |
| Polar Surface Area: 131.22 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.89 | CX LogP: -2.12 | CX LogD: -12.31 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.19 | Np Likeness Score: 0.20 |
| 1. Muth A, Madan M, Archer JJ, Ocampo N, Rodriguez L, Phanstiel O.. (2014) Polyamine transport inhibitors: design, synthesis, and combination therapies with difluoromethylornithine., 57 (2): [PMID:24405276] [10.1021/jm401174a] |
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