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ID: ALA2092951
Max Phase: Preclinical
Molecular Formula: C16H18N2O2
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1Cc2c(N)cccc2[C@@H](c2ccc(O)c(O)c2)C1
Standard InChI: InChI=1S/C16H18N2O2/c1-18-8-12(10-5-6-15(19)16(20)7-10)11-3-2-4-14(17)13(11)9-18/h2-7,12,19-20H,8-9,17H2,1H3/t12-/m1/s1
Standard InChI Key: ODIYTWXTFQEXKZ-GFCCVEGCSA-N
Associated Targets(non-human)
cyclic AMP phosphoprotein 35 Activities
Dopamine D2 receptor 7893 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 270.33 | Molecular Weight (Monoisotopic): 270.1368 | AlogP: 2.26 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 8.26 | CX LogP: 1.77 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: 0.75 |
References
| 1. Dandridge PA, Kaiser C, Brenner M, Gaitanopoulos D, Davis LD, Webb RL, Foley JJ, Sarau HM.. (1984) Synthesis, resolution, absolute stereochemistry, and enantioselectivity of 3',4'-dihydroxynomifensine., 27 (1): [PMID:6317860] [10.1021/jm00367a006] |
Source
Source(1):