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ID: ALA2137306
Max Phase: Preclinical
Molecular Formula: C15H19N3O3
Molecular Weight: 289.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2
Standard InChI: InChI=1S/C15H19N3O3/c1-2-21-14(20)18-9-7-15(8-10-18)16-12-6-4-3-5-11(12)13(19)17-15/h3-6,16H,2,7-10H2,1H3,(H,17,19)
Standard InChI Key: LCNLCXYJICQLRG-UHFFFAOYSA-N
Associated Targets(Human)
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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KLK7 Tchem Kallikrein 7 (657 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 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: 289.34 | Molecular Weight (Monoisotopic): 289.1426 | AlogP: 1.79 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 0.82 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
| 2. Bora D, Kaushal A, Shankaraiah N.. (2021) Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition., 215 [PMID:33601313] [10.1016/j.ejmech.2021.113263] |
Source
Source(2):