ID: ALA216393
Chembl Id: CHEMBL216393
PubChem CID: 16094666
Max Phase: Preclinical
Molecular Formula: C20H24N2O
Molecular Weight: 308.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
Standard InChI: InChI=1S/C20H24N2O/c1-16-6-5-9-19(14-16)21-20(23)15-22-12-10-18(11-13-22)17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3,(H,21,23)
Standard InChI Key: ZMEYWYCGMCZGRN-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 |
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| Molecular Weight: 308.42 | Molecular Weight (Monoisotopic): 308.1889 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.51 | CX Basic pKa: 7.55 | CX LogP: 3.89 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -1.79 |
| 1. Patel MV, Kolasa T, Mortell K, Matulenko MA, Hakeem AA, Rohde JJ, Nelson SL, Cowart MD, Nakane M, Miller LN, Uchic ME, Terranova MA, El-Kouhen OF, Donnelly-Roberts DL, Namovic MT, Hollingsworth PR, Chang R, Martino BR, Wetter JM, Marsh KC, Martin R, Darbyshire JF, Gintant G, Hsieh GC, Moreland RB, Sullivan JP, Brioni JD, Stewart AO.. (2006) Discovery of 3-methyl-N-(1-oxy-3',4',5',6'-tetrahydro-2'H-[2,4'-bipyridine]-1'-ylmethyl)benzamide (ABT-670), an orally bioavailable dopamine D4 agonist for the treatment of erectile dysfunction., 49 (25): [PMID:17149874] [10.1021/jm060662k] |
| 2. Keck TM, Free RB, Day MM, Brown SL, Maddaluna MS, Fountain G, Cooper C, Fallon B, Holmes M, Stang CT, Burkhardt R, Bonifazi A, Ellenberger MP, Newman AH, Sibley DR, Wu C, Boateng CA.. (2019) Dopamine D4 Receptor-Selective Compounds Reveal Structure-Activity Relationships that Engender Agonist Efficacy., 62 (7): [PMID:30883109] [10.1021/acs.jmedchem.9b00231] |
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