ID: ALA4092941
Chembl Id: CHEMBL4092941
PubChem CID: 137653010
Max Phase: Preclinical
Molecular Formula: C18H40Cl2N2
Molecular Weight: 282.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.NCCNCC1CCCCCCCCCCCCCC1
Standard InChI: InChI=1S/C18H38N2.2ClH/c19-15-16-20-17-18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18;;/h18,20H,1-17,19H2;2*1H
Standard InChI Key: UEJSGMIHFGLGLC-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: 282.52 | Molecular Weight (Monoisotopic): 282.3035 | AlogP: 4.63 | #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: 10.36 | CX LogP: 5.13 | CX LogD: 2.13 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.05 |
| 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] |
Source(1):
