| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2140043
Max Phase: Preclinical
Molecular Formula: C24H33N5O4
Molecular Weight: 455.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
Standard InChI: InChI=1S/C24H33N5O4/c1-5-8-26-24(32)28(4)14-21-16(2)13-29(17(3)15-30)23(31)20-11-19(12-27-22(20)33-21)18-6-9-25-10-7-18/h6-7,9-12,16-17,21,30H,5,8,13-15H2,1-4H3,(H,26,32)/t16-,17+,21-/m0/s1
Standard InChI Key: KUCZJNRUIPQNPK-FVJLSDCUSA-N
Associated Targets(Human)
Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
Endoplasmic reticulum aminopeptidase 1 581 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Putative uncharacterized protein 6616 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: 455.56 | Molecular Weight (Monoisotopic): 455.2533 | AlogP: 2.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.79 | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.66 | Np Likeness Score: -0.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):