ID: ALA5283516
Chembl Id: CHEMBL5283516
Max Phase: Preclinical
Molecular Formula: C12H17N5O6
Molecular Weight: 327.30
Associated Items:
Canonical SMILES: C#CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)Cc1nnn[nH]1
Standard InChI: InChI=1S/C12H17N5O6/c1-2-3-22-12-9(11(21)10(20)6(5-18)23-12)13-8(19)4-7-14-16-17-15-7/h1,6,9-12,18,20-21H,3-5H2,(H,13,19)(H,14,15,16,17)/t6-,9+,10-,11-,12+/m1/s1
Standard InChI Key: PKNRGFBYDYRWAQ-GRIKEPGJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 327.30 | Molecular Weight (Monoisotopic): 327.1179 | AlogP: -3.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 162.71 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.00 | CX Basic pKa: ┄ | CX LogP: -2.88 | CX LogD: -4.49 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.33 | Np Likeness Score: -0.13 |
| 1. Cramer J.. (2021) Medicinal chemistry of the myeloid C-type lectin receptors Mincle, Langerin, and DC-SIGN., 12 (12.0): [PMID:35024612] [10.1039/D1MD00238D] |
Source(1):
