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ID: ALA3212866
Max Phase: Preclinical
Molecular Formula: C18H20N2O
Molecular Weight: 280.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1
Standard InChI: InChI=1S/C18H20N2O/c1-13-16(20-21)12-17(14-8-4-2-5-9-14)19-18(13)15-10-6-3-7-11-15/h2-11,13,17-19,21H,12H2,1H3/b20-16+
Standard InChI Key: MKDXFVQSWSAIDD-CAPFRKAQSA-N
Associated Targets(Human)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 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: 280.37 | Molecular Weight (Monoisotopic): 280.1576 | AlogP: 3.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.18 | CX Basic pKa: 8.00 | CX LogP: 3.91 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: 0.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):