| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435045
Max Phase: Preclinical
Molecular Formula: C25H18N4O4
Molecular Weight: 438.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(CN3C(=O)c4ccccc4C3=O)cn2-c2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C25H18N4O4/c1-15-5-4-8-20(26-15)23-27-16(12-28(23)17-9-10-21-22(11-17)33-14-32-21)13-29-24(30)18-6-2-3-7-19(18)25(29)31/h2-12H,13-14H2,1H3
Standard InChI Key: PNZYHTLARWBTKK-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: 438.44 | Molecular Weight (Monoisotopic): 438.1328 | AlogP: 3.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.04 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.14 |
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):