| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269430
Max Phase: Preclinical
Molecular Formula: C47H57N5O4
Molecular Weight: 756.00
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(C4=NNC(C=O)C4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C47H57N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32-48-43(54)30-20-35-16-22-38(23-17-35)45-46(39-24-18-36(19-25-39)21-31-44(55)56)50-47(49-45)40-28-26-37(27-29-40)42-33-41(34-53)51-52-42/h16-31,34,41,51H,2-15,32-33H2,1H3,(H,48,54)(H,49,50)(H,55,56)/b30-20+,31-21+
Standard InChI Key: QJETVAIEYJRBSO-OQIGUVFWSA-N
Associated Targets(Human)
P-selectin 551 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: 756.00 | Molecular Weight (Monoisotopic): 755.4411 | AlogP: 10.38 | #Rotatable Bonds: 24 |
| Polar Surface Area: 136.54 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.36 | CX Basic pKa: 5.01 | CX LogP: 9.90 | CX LogD: 7.95 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.03 | Np Likeness Score: -0.18 |
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):