| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762917
Max Phase: Preclinical
Molecular Formula: C16H16N6O5
Molecular Weight: 372.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H16N6O5/c17-13-10-14(20-6-19-13)22(7-21-10)15-12(24)11(23)9(27-15)5-26-16(25)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,15,23-24H,5H2,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1
Standard InChI Key: VGCXTXVOZXMMDR-SDBHATRESA-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: 372.34 | Molecular Weight (Monoisotopic): 372.1182 | AlogP: -0.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 158.50 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 4.02 | CX LogP: -0.81 | CX LogD: -0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: 0.62 |
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):