| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435039
Max Phase: Preclinical
Molecular Formula: C21H23N5O3
Molecular Weight: 393.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(CNC(=O)NC(C)C)cn2-c2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C21H23N5O3/c1-13(2)23-21(27)22-10-15-11-26(16-7-8-18-19(9-16)29-12-28-18)20(25-15)17-6-4-5-14(3)24-17/h4-9,11,13H,10,12H2,1-3H3,(H2,22,23,27)
Standard InChI Key: OXHFQTGEQYRLKA-UHFFFAOYSA-N
Associated Targets(Human)
TGF-beta receptor type I 3786 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: 393.45 | Molecular Weight (Monoisotopic): 393.1801 | AlogP: 3.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.05 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.58 |
References
| 1. Guo C, Zhang C, Li X, Li W, Xu Z, Bao L, Ding Y, Wang L, Li S.. (2013) Synthesis and biological evaluation of 1,2,4-trisubstituted imidazoles as inhibitors of transforming growth factor-β type I receptor (ALK5)., 23 (21): [PMID:24055046] [10.1016/j.bmcl.2013.08.105] |
Source
Source(1):