ID: ALA4074949
Chembl Id: CHEMBL4074949
PubChem CID: 87739250
Max Phase: Preclinical
Molecular Formula: C17H20Cl2N2
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.NCCNCc1c2ccccc2cc2ccccc12
Standard InChI: InChI=1S/C17H18N2.2ClH/c18-9-10-19-12-17-15-7-3-1-5-13(15)11-14-6-2-4-8-16(14)17;;/h1-8,11,19H,9-10,12,18H2;2*1H
Standard InChI Key: NONDRTXLJRJESW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 250.34 | Molecular Weight (Monoisotopic): 250.1470 | AlogP: 3.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.05 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.82 | CX LogP: 2.71 | CX LogD: 0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: -0.40 |
| 1. Skruber K, Chaplin KJ, Phanstiel O.. (2017) Synthesis and Bioevaluation of Macrocycle-Polyamine Conjugates as Cell Migration Inhibitors., 60 (20): [PMID:28976754] [10.1021/acs.jmedchem.7b01222] |
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