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ID: ALA1721630
Max Phase: Preclinical
Molecular Formula: C18H27N3O
Molecular Weight: 301.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(CN2CCN(C)C(CCO)C2)c2ccccc21
Standard InChI: InChI=1S/C18H27N3O/c1-3-21-13-15(17-6-4-5-7-18(17)21)12-20-10-9-19(2)16(14-20)8-11-22/h4-7,13,16,22H,3,8-12,14H2,1-2H3
Standard InChI Key: PFYVONRGUIIHOU-UHFFFAOYSA-N
Associated Targets(Human)
Intestinal alkaline phosphatase 724 Activities
DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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: 301.43 | Molecular Weight (Monoisotopic): 301.2154 | AlogP: 2.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 31.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.20 | CX LogP: 1.87 | CX LogD: 1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):