| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA291255
Max Phase: Preclinical
Molecular Formula: C42H52N2O10
Molecular Weight: 744.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)ccc2Oc2cc(C(=O)O)cc(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C42H52N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(46)43-33-21-18-29(19-22-33)36(45)28-39(47)44-35-27-30(40(48)49)20-23-37(35)54-34-25-31(41(50)51)24-32(26-34)42(52)53/h18-27H,2-17,28H2,1H3,(H,43,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)
Standard InChI Key: QSQBOKJNONRHQL-UHFFFAOYSA-N
Associated Targets(non-human)
Selectin E 24 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 744.88 | Molecular Weight (Monoisotopic): 744.3622 | AlogP: 9.98 | #Rotatable Bonds: 26 |
| Polar Surface Area: 196.40 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.24 | CX Basic pKa: | CX LogP: 9.94 | CX LogD: 0.33 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.03 | Np Likeness Score: -0.48 |
References
| 1. Hiramatsu Y, Tsukida T, Nakai Y, Inoue Y, Kondo H.. (2000) Study on selectin blocker. 8. Lead discovery of a non-sugar antagonist using a 3D-pharmacophore model., 43 (8): [PMID:10780903] [10.1021/jm990342j] |
Source
Source(1):