ID: ALA3245336
Chembl Id: CHEMBL3245336
Cas Number: 68671-30-7
PubChem CID: 12411048
Max Phase: Preclinical
Molecular Formula: C16H27NO2
Molecular Weight: 265.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN(CCCC)CCc1ccc(O)c(O)c1
Standard InChI: InChI=1S/C16H27NO2/c1-3-5-10-17(11-6-4-2)12-9-14-7-8-15(18)16(19)13-14/h7-8,13,18-19H,3-6,9-12H2,1-2H3
Standard InChI Key: CQYLRKNQTZZQMY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 265.40 | Molecular Weight (Monoisotopic): 265.2042 | AlogP: 3.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 43.70 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.25 | CX Basic pKa: 10.49 | CX LogP: 3.20 | CX LogD: 1.58 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -0.09 |
| 1. Cannon JG, Hsu FL, Long JP, Flynn JR, Costall B, Naylor RJ.. (1978) Preparation and biological actions of some symmetrically N,N-disubstituted dopamines., 21 (3): [PMID:564406] [10.1021/jm00201a002] |
Source(1):
