| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4069697
Max Phase: Preclinical
Molecular Formula: C38H45N2O7P
Molecular Weight: 672.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C38H45N2O7P/c1-29-17-19-31(20-18-29)13-10-16-36(41)34-23-21-33(22-24-34)25-44-27-38(3,39)28-46-48(43,47-35-14-8-5-9-15-35)40-30(2)37(42)45-26-32-11-6-4-7-12-32/h4-9,11-12,14-15,17-24,30H,10,13,16,25-28,39H2,1-3H3,(H,40,43)/t30-,38+,48?/m0/s1
Standard InChI Key: ULYWBKFVIGPTLU-ZVAFOHNYSA-N
Associated Targets(Human)
Serum 1292 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: 672.76 | Molecular Weight (Monoisotopic): 672.2964 | AlogP: 7.36 | #Rotatable Bonds: 19 |
| Polar Surface Area: 126.18 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.33 | CX Basic pKa: 9.49 | CX LogP: 6.68 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.06 | Np Likeness Score: -0.29 |
References
| 1. James E, Pertusati F, Brancale A, McGuigan C.. (2017) Kinase-independent phosphoramidate S1P1 receptor agonist benzyl ether derivatives., 27 (6): [PMID:28236593] [10.1016/j.bmcl.2017.02.011] |
Source
Source(1):