| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4096894
Max Phase: Preclinical
Molecular Formula: C32H41N2O7P
Molecular Weight: 596.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@](C)(N)COCc1ccc(C(=O)CCCc2ccc(C)cc2)cc1)Oc1ccccc1
Standard InChI: InChI=1S/C32H41N2O7P/c1-24-13-15-26(16-14-24)9-8-12-30(35)28-19-17-27(18-20-28)21-39-22-32(3,33)23-40-42(37,34-25(2)31(36)38-4)41-29-10-6-5-7-11-29/h5-7,10-11,13-20,25H,8-9,12,21-23,33H2,1-4H3,(H,34,37)/t25-,32+,42?/m0/s1
Standard InChI Key: BVNHBASJIGILFN-LGHOEUKBSA-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: 596.66 | Molecular Weight (Monoisotopic): 596.2651 | AlogP: 5.79 | #Rotatable Bonds: 17 |
| 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: 4.95 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.11 | 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):