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ID: ALA3198608
Max Phase: Preclinical
Molecular Formula: C19H22N4O2
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=N/NC(=O)C(c2ccncc2)N2CCOCC2)cc1
Standard InChI: InChI=1S/C19H22N4O2/c1-15-2-4-16(5-3-15)14-21-22-19(24)18(17-6-8-20-9-7-17)23-10-12-25-13-11-23/h2-9,14,18H,10-13H2,1H3,(H,22,24)/b21-14+
Standard InChI Key: YCJVMDHBCIKFOP-KGENOOAVSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Chromobox protein homolog 1 92434 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
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: 338.41 | Molecular Weight (Monoisotopic): 338.1743 | AlogP: 1.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 4.59 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):