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ID: ALA438632
Max Phase: Preclinical
Molecular Formula: C21H23N3O3
Molecular Weight: 365.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2N1
Standard InChI: InChI=1S/C21H23N3O3/c25-20-18(11-15-7-3-1-4-8-15)22-21(26)23-19-12-17(13-24(19)20)27-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2,(H2,22,23,26)/t17-,18+,19+/m1/s1
Standard InChI Key: DGQTYAJMXAQQRM-QYZOEREBSA-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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Purine nucleoside phosphorylase 1 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: 365.43 | Molecular Weight (Monoisotopic): 365.1739 | AlogP: 2.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: 0.12 |
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):