ID: ALA3634597
Chembl Id: CHEMBL3634597
Cas Number: 137058-94-7
PubChem CID: 15168256
Max Phase: Preclinical
Molecular Formula: C12H17N5O4
Molecular Weight: 295.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCCNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
Standard InChI: InChI=1S/C12H17N5O4/c18-2-1-13-11-10-12(15-5-14-11)17(6-16-10)9-3-7(20)8(4-19)21-9/h5-9,18-20H,1-4H2,(H,13,14,15)/t7-,8+,9+/m0/s1
Standard InChI Key: KIAMDXBTZWMIAM-DJLDLDEBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 295.30 | Molecular Weight (Monoisotopic): 295.1281 | AlogP: -1.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.55 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.88 | CX Basic pKa: 3.76 | CX LogP: -1.58 | CX LogD: -1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: 0.50 |
| 1. Lu MY, Chen CC, Lee LY, Lin TW, Kuo CF.. (2015) N(6)-(2-Hydroxyethyl)adenosine in the Medicinal Mushroom Cordyceps cicadae Attenuates Lipopolysaccharide-Stimulated Pro-inflammatory Responses by Suppressing TLR4-Mediated NF-κB Signaling Pathways., 78 (10): [PMID:26394068] [10.1021/acs.jnatprod.5b00573] |
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