| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276990
Max Phase: Preclinical
Molecular Formula: C29H30N4O4S
Molecular Weight: 530.65
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCN(c5ccccc5)CC4)c(=O)c3c2)cc1C
Standard InChI: InChI=1S/C29H30N4O4S/c1-20-9-10-23(17-21(20)2)31(3)38(36,37)24-11-12-27-25(18-24)28(34)26(19-30-27)29(35)33-15-13-32(14-16-33)22-7-5-4-6-8-22/h4-12,17-19H,13-16H2,1-3H3,(H,30,34)
Standard InChI Key: GUOCLWXSVGOEMV-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: 530.65 | Molecular Weight (Monoisotopic): 530.1988 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 3.42 | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.42 | Np Likeness Score: -1.68 |
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):