| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4794716
Max Phase: Preclinical
Molecular Formula: C13H16N6O3
Molecular Weight: 304.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C13H16N6O3/c1-15-12(22)13-2-5(13)7(8(20)9(13)21)19-4-18-6-10(14)16-3-17-11(6)19/h3-5,7-9,20-21H,2H2,1H3,(H,15,22)(H2,14,16,17)/t5-,7-,8+,9+,13+/m1/s1
Standard InChI Key: PBLIHKYNMUXZRL-XEMBYONJSA-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: 304.31 | Molecular Weight (Monoisotopic): 304.1284 | AlogP: -1.56 | #Rotatable Bonds: 2 |
| 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: -2.29 | CX LogD: -2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 0.57 |
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):