| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280211
Max Phase: Preclinical
Molecular Formula: C25H31N5O2
Molecular Weight: 433.56
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1
Standard InChI: InChI=1S/C25H31N5O2/c1-25(2,3)22-14-18(6-10-26-22)28-23-15-20(7-11-27-23)32-21-16-30(19-4-5-19)29-24(21)17-8-12-31-13-9-17/h6-7,10-11,14-17,19H,4-5,8-9,12-13H2,1-3H3,(H,26,27,28)
Standard InChI Key: SSDIMIOWHBRXOR-UHFFFAOYSA-N
Associated Targets(Human)
Transforming growth factor beta-1 34 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 433.56 | Molecular Weight (Monoisotopic): 433.2478 | AlogP: 5.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 4.45 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.97 |
References
| 1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356] |
Source
Source(1):