| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778706
Max Phase: Preclinical
Molecular Formula: C15H19FN6O3
Molecular Weight: 350.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12
Standard InChI: InChI=1S/C15H19FN6O3/c16-2-1-3-18-14(25)15-4-7(15)9(10(23)11(15)24)22-6-21-8-12(17)19-5-20-13(8)22/h5-7,9-11,23-24H,1-4H2,(H,18,25)(H2,17,19,20)/t7-,9-,10+,11+,15+/m1/s1
Standard InChI Key: BLVGSAMEUYJPIE-LCNRAPRPSA-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: 350.35 | Molecular Weight (Monoisotopic): 350.1503 | AlogP: -0.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 4.12 | CX LogP: -2.03 | CX LogD: -2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: 0.26 |
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):