| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269845
Max Phase: Preclinical
Molecular Formula: C23H33FN2O7S2
Molecular Weight: 532.66
Associated Items:
Representations
Canonical SMILES: NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@H]1SCCCCSCc1cccc(F)c1
Standard InChI: InChI=1S/C23H33FN2O7S2/c24-14-5-3-4-13(10-14)12-34-8-1-2-9-35-21-15(11-17(27)19(30)20(21)31)23(33)26-16(22(25)32)6-7-18(28)29/h3-5,10,15-17,19-21,27,30-31H,1-2,6-9,11-12H2,(H2,25,32)(H,26,33)(H,28,29)/t15-,16-,17+,19-,20-,21-/m0/s1
Standard InChI Key: XWFAZBHVUZVKKN-ICLLYECISA-N
Associated Targets(Human)
C-type lectin domain family 4 member M 115 Activities
Molecule Features
| 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 |
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: 532.66 | Molecular Weight (Monoisotopic): 532.1713 | AlogP: 0.88 | #Rotatable Bonds: 14 |
| Polar Surface Area: 170.18 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.90 | CX Basic pKa: | CX LogP: 0.38 | CX LogD: -2.83 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: -0.41 |
References
| 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
Source(1):