| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1730168
Max Phase: Preclinical
Molecular Formula: C16H22N6O4
Molecular Weight: 362.39
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Standard InChI: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11+,12-/m0/s1
Standard InChI Key: XNSAINXGIQZQOO-TUAOUCFPSA-N
Associated Targets(Human)
TRHR Tclin Thyrotropin-releasing hormone receptor (318 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HepG2 (196354 Activities)
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 362.39 | Molecular Weight (Monoisotopic): 362.1703 | AlogP: -1.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 150.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 6.53 | CX LogP: -2.93 | CX LogD: -2.98 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -0.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):