| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435040
Max Phase: Preclinical
Molecular Formula: C22H23N5O4
Molecular Weight: 421.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(CNC(=O)N3CCOCC3)cn2-c2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C22H23N5O4/c1-15-3-2-4-18(24-15)21-25-16(12-23-22(28)26-7-9-29-10-8-26)13-27(21)17-5-6-19-20(11-17)31-14-30-19/h2-6,11,13H,7-10,12,14H2,1H3,(H,23,28)
Standard InChI Key: KXCRYXCKBULSRK-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: 421.46 | Molecular Weight (Monoisotopic): 421.1750 | AlogP: 2.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.05 | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -1.76 |
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):