| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782784
Max Phase: Preclinical
Molecular Formula: C13H14F2N6O4
Molecular Weight: 356.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2(F)F)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H14F2N6O4/c14-13(15)1-4(13)20-11(24)8-6(22)7(23)12(25-8)21-3-19-5-9(16)17-2-18-10(5)21/h2-4,6-8,12,22-23H,1H2,(H,20,24)(H2,16,17,18)/t4?,6-,7+,8-,12+/m0/s1
Standard InChI Key: GMJPITNALDRNDY-XLSHYXGVSA-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 |
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Properties
| Molecular Weight: 356.29 | Molecular Weight (Monoisotopic): 356.1045 | AlogP: -1.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 148.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 4.92 | CX LogP: -1.49 | CX LogD: -1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: 0.63 |
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):