| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435042
Max Phase: Preclinical
Molecular Formula: C18H17N5O3
Molecular Weight: 351.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(CNC(N)=O)cn2-c2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C18H17N5O3/c1-11-3-2-4-14(21-11)17-22-12(8-20-18(19)24)9-23(17)13-5-6-15-16(7-13)26-10-25-15/h2-7,9H,8,10H2,1H3,(H3,19,20,24)
Standard InChI Key: YMOBDHOXPOJYJK-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: 351.37 | Molecular Weight (Monoisotopic): 351.1331 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.05 | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.44 |
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):