| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4782467
Max Phase: Preclinical
Molecular Formula: C12H13ClN6O3
Molecular Weight: 324.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C12H13ClN6O3/c13-11-17-8(14)4-9(18-11)19(2-16-4)5-3-1-12(3,10(15)22)7(21)6(5)20/h2-3,5-7,20-21H,1H2,(H2,15,22)(H2,14,17,18)/t3-,5-,6+,7+,12+/m1/s1
Standard InChI Key: XPVOBCNBQALCIM-IRYVQKNVSA-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: 324.73 | Molecular Weight (Monoisotopic): 324.0738 | AlogP: -1.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 153.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 2.38 | CX LogP: -1.61 | CX LogD: -1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: 0.45 |
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):