| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788661
Max Phase: Preclinical
Molecular Formula: C15H21N7O3
Molecular Weight: 347.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNc1nc(N)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
Standard InChI: InChI=1S/C15H21N7O3/c1-3-18-11-7-12(21-14(16)20-11)22(5-19-7)8-6-4-15(6,13(25)17-2)10(24)9(8)23/h5-6,8-10,23-24H,3-4H2,1-2H3,(H,17,25)(H3,16,18,20,21)/t6-,8-,9+,10+,15+/m1/s1
Standard InChI Key: QGBOEQAEAMHLLV-RFXZSQAESA-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: 347.38 | Molecular Weight (Monoisotopic): 347.1706 | AlogP: -1.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 151.21 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 6.81 | CX LogP: -1.79 | CX LogD: -1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.47 | Np Likeness Score: 0.12 |
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):