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ID: ALA384032
Max Phase: Preclinical
Molecular Formula: C13H15N3O2
Molecular Weight: 245.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1NC(=O)NC2Cc3ccccc3CN2C1=O
Standard InChI: InChI=1S/C13H15N3O2/c1-8-12(17)16-7-10-5-3-2-4-9(10)6-11(16)15-13(18)14-8/h2-5,8,11H,6-7H2,1H3,(H2,14,15,18)/t8-,11?/m0/s1
Standard InChI Key: XWCIZSAKULYVKW-YMNIQAILSA-N
Associated Targets(Human)
Estrogen sulfotransferase 185 Activities
Purine nucleoside phosphorylase 774 Activities
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Group III secretory phopholipase A2 31 Activities
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Associated Targets(non-human)
Thymidine kinase 140 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 245.28 | Molecular Weight (Monoisotopic): 245.1164 | AlogP: 0.60 | #Rotatable Bonds: 0 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: | CX LogP: 0.46 | CX LogD: 0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 0.18 |
References
| 1. Muller P, Lena G, Boilard E, Bezzine S, Lambeau G, Guichard G, Rognan D.. (2006) In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors., 49 (23): [PMID:17154507] [10.1021/jm0606589] |
Source
Source(1):