| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472975
Max Phase: Preclinical
Molecular Formula: C20H34N4O8
Molecular Weight: 458.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O[C@H]2[C@H]1COC(C)(C)O1
Standard InChI: InChI=1S/C20H34N4O8/c1-19(2)28-9-12(30-19)14-16-15(31-20(3,4)32-16)11(29-14)8-13(25)24-10(17(26)27)6-5-7-23-18(21)22/h10-12,14-16H,5-9H2,1-4H3,(H,24,25)(H,26,27)(H4,21,22,23)/t10-,11+,12+,14-,15-,16+/m0/s1
Standard InChI Key: CVMFIZGWPUQXSI-CDBDKSDISA-N
Associated Targets(Human)
NRP1 Tchem Neuropilin-1 (426 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 458.51 | Molecular Weight (Monoisotopic): 458.2377 | AlogP: -0.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 174.45 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.51 | CX Basic pKa: 12.08 | CX LogP: -2.48 | CX LogD: -2.48 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.17 | Np Likeness Score: 0.92 |
References
| 1. Richard M, Chateau A, Jelsch C, Didierjean C, Manival X, Charron C, Maigret B, Barberi-Heyob M, Chapleur Y, Boura C, Pellegrini-Moïse N.. (2016) Carbohydrate-based peptidomimetics targeting neuropilin-1: Synthesis, molecular docking study and in vitro biological activities., 24 (21): [PMID:27622745] [10.1016/j.bmc.2016.08.052] |
Source
Source(1):