ID: ALA4170657
Chembl Id: CHEMBL4170657
PubChem CID: 145949371
Max Phase: Preclinical
Molecular Formula: C24H30BrClN4O4
Molecular Weight: 517.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(Br)cc3)C2=O)CC1.Cl
Standard InChI: InChI=1S/C24H29BrN4O4.ClH/c1-24(17-7-9-18(25)10-8-17)22(31)29(23(32)26-24)16-19(30)15-27-11-13-28(14-12-27)20-5-3-4-6-21(20)33-2;/h3-10,19,30H,11-16H2,1-2H3,(H,26,32);1H
Standard InChI Key: QNSVOLGUFQMXHX-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: 517.42 | Molecular Weight (Monoisotopic): 516.1372 | AlogP: 2.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.66 | CX Basic pKa: 7.09 | CX LogP: 2.88 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -1.31 |
| 1. Kucwaj-Brysz K, Kurczab R, Jastrzębska-Więsek M, Żesławska E, Satała G, Nitek W, Partyka A, Siwek A, Jankowska A, Wesołowska A, Kieć-Kononowicz K, Handzlik J.. (2018) Computer-aided insights into receptor-ligand interaction for novel 5-arylhydantoin derivatives as serotonin 5-HT7 receptor agents with antidepressant activity., 147 [PMID:29425815] [10.1016/j.ejmech.2018.01.093] |
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