| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4538401
Max Phase: Preclinical
Molecular Formula: C22H30N8O4
Molecular Weight: 470.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCc1cn(C[C@@H]2O[C@H](CC(=O)NCCc3c[nH]c4ccccc34)[C@H](O)[C@@H]2O)nn1
Standard InChI: InChI=1S/C22H30N8O4/c23-22(24)26-8-6-14-11-30(29-28-14)12-18-21(33)20(32)17(34-18)9-19(31)25-7-5-13-10-27-16-4-2-1-3-15(13)16/h1-4,10-11,17-18,20-21,27,32-33H,5-9,12H2,(H,25,31)(H4,23,24,26)/t17-,18+,20+,21-/m1/s1
Standard InChI Key: YDGWVNRPERRRPE-YXYSEUPNSA-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: 470.53 | Molecular Weight (Monoisotopic): 470.2390 | AlogP: -0.98 | #Rotatable Bonds: 10 |
| Polar Surface Area: 187.19 | Molecular Species: BASE | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 11.87 | CX LogP: -1.31 | CX LogD: -3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: -0.37 |
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):