| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559991
Max Phase: Preclinical
Molecular Formula: C30H30F10N6O8
Molecular Weight: 450.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C24H27FN6O2.3C2HF3O2/c25-19-3-4-20-18(12-19)13-21(29-20)22(32)27-8-11-30-9-5-24(6-10-30)23(33)28-16-31(24)15-17-2-1-7-26-14-17;3*3-2(4,5)1(6)7/h1-4,7,12-14,29H,5-6,8-11,15-16H2,(H,27,32)(H,28,33);3*(H,6,7)
Standard InChI Key: WWMBOJKSOUCORC-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase D2 437 Activities
Phospholipase D1 469 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 450.52 | Molecular Weight (Monoisotopic): 450.2180 | AlogP: 1.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 7.75 | CX LogP: 0.82 | CX LogD: 0.31 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):