| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792645
Max Phase: Preclinical
Molecular Formula: C13H16N6O6
Molecular Weight: 352.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
Standard InChI: InChI=1S/C13H16N6O6/c1-4(13(23)24)18-11(22)8-6(20)7(21)12(25-8)19-3-17-5-9(14)15-2-16-10(5)19/h2-4,6-8,12,20-21H,1H3,(H,18,22)(H,23,24)(H2,14,15,16)/t4-,6+,7-,8+,12-/m1/s1
Standard InChI Key: VVUQYODTFVQFHP-BQTHWIKSSA-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 |
|---|
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: 352.31 | Molecular Weight (Monoisotopic): 352.1131 | AlogP: -2.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 185.71 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.45 | CX Basic pKa: 4.93 | CX LogP: -3.21 | CX LogD: -5.69 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: 0.56 |
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):