| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759912
Max Phase: Preclinical
Molecular Formula: C12H15N7O5
Molecular Weight: 337.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H15N7O5/c13-4(20)1-15-11(23)8-6(21)7(22)12(24-8)19-3-18-5-9(14)16-2-17-10(5)19/h2-3,6-8,12,21-22H,1H2,(H2,13,20)(H,15,23)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1
Standard InChI Key: YVTKFFQBWQWZGT-FLNNQWSLSA-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: 337.30 | Molecular Weight (Monoisotopic): 337.1135 | AlogP: -3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 191.50 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 4.92 | CX LogP: -3.68 | CX LogD: -3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: 0.29 |
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):