| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781869
Max Phase: Preclinical
Molecular Formula: C13H18N6O6
Molecular Weight: 354.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC[C@H](O)CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H18N6O6/c14-10-6-11(17-3-16-10)19(4-18-6)13-8(23)7(22)9(25-13)12(24)15-1-5(21)2-20/h3-5,7-9,13,20-23H,1-2H2,(H,15,24)(H2,14,16,17)/t5-,7-,8+,9-,13+/m0/s1
Standard InChI Key: GBUSYIRRSOOARF-BCEWXMHASA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 354.32 | Molecular Weight (Monoisotopic): 354.1288 | AlogP: -3.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 188.87 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.34 | CX Basic pKa: 4.92 | CX LogP: -3.67 | CX LogD: -3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: 0.68 |
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):