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ID: ALA2207398
Max Phase: Preclinical
Molecular Formula: C12H18N2O2
Molecular Weight: 222.29
Molecule Type: Small molecule
Associated Items:
ID: ALA2207398
Max Phase: Preclinical
Molecular Formula: C12H18N2O2
Molecular Weight: 222.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O[C@H]1[C@@H](O)CN[C@@H]1CCNc1ccccc1
Standard InChI: InChI=1S/C12H18N2O2/c15-11-8-14-10(12(11)16)6-7-13-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10-,11+,12-/m1/s1
Standard InChI Key: HAOLJUHRPKTQFK-GRYCIOLGSA-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: 222.29 | Molecular Weight (Monoisotopic): 222.1368 | AlogP: 0.18 | #Rotatable Bonds: 4 |
Polar Surface Area: 64.52 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.38 | CX Basic pKa: 9.80 | CX LogP: -0.23 | CX LogD: -2.57 |
Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: 0.55 |
1. Moorthy NS, Brás NF, Ramos MJ, Fernandes PA.. (2012) Virtual screening and QSAR study of some pyrrolidine derivatives as α-mannosidase inhibitors for binding feature analysis., 20 (24): [PMID:23151473] [10.1016/j.bmc.2012.10.011] |
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