ID: ALA3245335
Chembl Id: CHEMBL3245335
Cas Number: 53622-71-2
PubChem CID: 10058932
Max Phase: Preclinical
Molecular Formula: C12H19NO2
Molecular Weight: 209.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCc1ccc(O)c(O)c1
Standard InChI: InChI=1S/C12H19NO2/c1-3-13(4-2)8-7-10-5-6-11(14)12(15)9-10/h5-6,9,14-15H,3-4,7-8H2,1-2H3
Standard InChI Key: WMOMDEWQHQSBEU-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 209.29 | Molecular Weight (Monoisotopic): 209.1416 | AlogP: 1.98 | #Rotatable Bonds: 5 |
| 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: 10.07 | CX Basic pKa: 9.14 | CX LogP: 1.48 | CX LogD: 0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -0.10 |
| 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] |
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