| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435041
Max Phase: Preclinical
Molecular Formula: C24H21N5O3
Molecular Weight: 427.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(CNC(=O)Nc3ccccc3)cn2-c2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C24H21N5O3/c1-16-6-5-9-20(26-16)23-27-18(13-25-24(30)28-17-7-3-2-4-8-17)14-29(23)19-10-11-21-22(12-19)32-15-31-21/h2-12,14H,13,15H2,1H3,(H2,25,28,30)
Standard InChI Key: IVOFRIQQPQFOFO-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: 427.46 | Molecular Weight (Monoisotopic): 427.1644 | AlogP: 4.29 | #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: 13.55 | CX Basic pKa: 2.05 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.59 |
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):