| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4203669
Max Phase: Preclinical
Molecular Formula: C21H35NO18S2
Molecular Weight: 653.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C21H35NO18S2/c1-9(24)22-14-15(25)19(40-42(31,32)33)13(8-35-41(28,29)30)38-20(14)39-18-12(7-23)37-21(17(27)16(18)26)36-11-5-3-10(34-2)4-6-11/h3-6,12-21,23,25-29,31-32,41-42H,7-8H2,1-2H3,(H,22,24)/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21-/m1/s1
Standard InChI Key: INLCLOOYTMKMGS-SPBMPNPJSA-N
Associated Targets(Human)
MDK Tchem Midkine (16 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: 653.63 | Molecular Weight (Monoisotopic): 653.1296 | AlogP: -3.35 | #Rotatable Bonds: 12 |
| Polar Surface Area: 301.67 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: | CX LogP: -3.04 | CX LogD: -3.04 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.08 | Np Likeness Score: 0.96 |
References
| 1. Maza S, Gandia-Aguado N, de Paz JL, Nieto PM.. (2018) Fluorous-tag assisted synthesis of a glycosaminoglycan mimetic tetrasaccharide as a high-affinity FGF-2 and midkine ligand., 26 (5): [PMID:29409708] [10.1016/j.bmc.2018.01.022] |
Source
Source(1):