| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4755963
Max Phase: Preclinical
Molecular Formula: C13H17FN6O4
Molecular Weight: 340.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCF)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H17FN6O4/c14-2-1-3-16-12(23)9-7(21)8(22)13(24-9)20-5-19-6-10(15)17-4-18-11(6)20/h4-5,7-9,13,21-22H,1-3H2,(H,16,23)(H2,15,17,18)/t7-,8+,9-,13+/m0/s1
Standard InChI Key: VEXAKFSPTGBXJQ-QRIDJOKKSA-N
Associated Targets(Human)
Endoplasmin 514 Activities
Heat shock protein HSP 90-alpha 4115 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: Unknown | 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: 340.32 | Molecular Weight (Monoisotopic): 340.1295 | AlogP: -1.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 148.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 4.92 | CX LogP: -2.09 | CX LogD: -2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: 0.32 |
References
| 1. Tosh DK,Brackett CM,Jung YH,Gao ZG,Banerjee M,Blagg BSJ,Jacobson KA. (2021) Biological Evaluation of 5'-(N-Ethylcarboxamido)adenosine Analogues as Grp94-Selective Inhibitors., 12 (3): [PMID:33738064] [10.1021/acsmedchemlett.0c00509] |
Source
Source(1):