| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272606
Max Phase: Preclinical
Molecular Formula: C22H19N5O
Molecular Weight: 369.43
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccnc3ccc(C(N)=O)cc23)cc(-c2cc3n(n2)CCC3)n1
Standard InChI: InChI=1S/C22H19N5O/c1-13-9-15(11-20(25-13)21-12-16-3-2-8-27(16)26-21)17-6-7-24-19-5-4-14(22(23)28)10-18(17)19/h4-7,9-12H,2-3,8H2,1H3,(H2,23,28)
Standard InChI Key: NHPOPKNMQWYZLR-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: 369.43 | Molecular Weight (Monoisotopic): 369.1590 | AlogP: 3.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.02 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.05 |
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):