| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753229
Max Phase: Preclinical
Molecular Formula: C12H17N7O4
Molecular Weight: 323.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H17N7O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(13)17-12(14)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H4,13,14,17,18)/t5-,6+,7-,11+/m0/s1
Standard InChI Key: CYXIZIBYQPGCAB-QMWPFBOUSA-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: 323.31 | Molecular Weight (Monoisotopic): 323.1342 | AlogP: -2.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 174.43 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 6.80 | CX LogP: -2.15 | CX LogD: -2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: 0.24 |
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):