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ID: ALA1903548
Max Phase: Preclinical
Molecular Formula: C18H20N2O3
Molecular Weight: 312.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(COc2ccccc2CN2CCCC2)c1
Standard InChI: InChI=1S/C18H20N2O3/c21-20(22)17-8-5-6-15(12-17)14-23-18-9-2-1-7-16(18)13-19-10-3-4-11-19/h1-2,5-9,12H,3-4,10-11,13-14H2
Standard InChI Key: DNLQQEUQPNRSGD-UHFFFAOYSA-N
Associated Targets(Human)
Rap guanine nucleotide exchange factor 3 15528 Activities
Associated Targets(non-human)
Giardia 1682 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: 312.37 | Molecular Weight (Monoisotopic): 312.1474 | AlogP: 3.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.61 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 3.83 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):