| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288093
Max Phase: Preclinical
Molecular Formula: C27H26ClFN4O2S
Molecular Weight: 525.05
Associated Items:
Representations
Canonical SMILES: O=C1Nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2NC1CSCc1c(F)cccc1Cl
Standard InChI: InChI=1S/C27H26ClFN4O2S/c28-21-7-4-8-22(29)20(21)16-36-17-25-26(34)31-24-15-18(9-10-23(24)30-25)27(35)33-13-11-32(12-14-33)19-5-2-1-3-6-19/h1-10,15,25,30H,11-14,16-17H2,(H,31,34)
Standard InChI Key: MROHAMKWAMGONL-UHFFFAOYSA-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: 525.05 | Molecular Weight (Monoisotopic): 524.1449 | AlogP: 5.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 3.42 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -1.61 |
References
| 1. Sethi A, Sanam S, Alvala M.. (2021) Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins., 222 [PMID:34146913] [10.1016/j.ejmech.2021.113561] |
Source
Source(1):