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ID: ALA1713569
Max Phase: Preclinical
Molecular Formula: C16H19N3O3
Molecular Weight: 301.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nnc(CN3CCC4(CC3)OCCO4)o2)cc1
Standard InChI: InChI=1S/C16H19N3O3/c1-2-4-13(5-3-1)15-18-17-14(22-15)12-19-8-6-16(7-9-19)20-10-11-21-16/h1-5H,6-12H2
Standard InChI Key: HMVAPOLUUPTQDQ-UHFFFAOYSA-N
Associated Targets(Human)
Intestinal alkaline phosphatase 724 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 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: 301.35 | Molecular Weight (Monoisotopic): 301.1426 | AlogP: 2.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.00 | CX LogP: 1.66 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):