ID: ALA446186
Chembl Id: CHEMBL446186
PubChem CID: 135452408
Max Phase: Preclinical
Molecular Formula: C21H27N3O
Molecular Weight: 337.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(c1ccccc1)C1c2ccccc2N=C(NCCCO)C1(C)C
Standard InChI: InChI=1S/C21H27N3O/c1-21(2)19(24(3)16-10-5-4-6-11-16)17-12-7-8-13-18(17)23-20(21)22-14-9-15-25/h4-8,10-13,19,25H,9,14-15H2,1-3H3,(H,22,23)
Standard InChI Key: JRUMSOMTGNFWET-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: 337.47 | Molecular Weight (Monoisotopic): 337.2154 | AlogP: 3.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.98 | CX LogP: 3.67 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -0.23 |
| 1. Delcros JG, Tomasi S, Duhieu S, Foucault M, Martin B, Le Roch M, Eifler-Lima V, Renault J, Uriac P.. (2006) Effect of polyamine homologation on the transport and biological properties of heterocyclic amidines., 49 (1): [PMID:16392808] [10.1021/jm050018q] |
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