| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435037
Max Phase: Preclinical
Molecular Formula: C17H14N4O3
Molecular Weight: 322.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(C(N)=O)cn2-c2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C17H14N4O3/c1-10-3-2-4-12(19-10)17-20-13(16(18)22)8-21(17)11-5-6-14-15(7-11)24-9-23-14/h2-8H,9H2,1H3,(H2,18,22)
Standard InChI Key: BKWOOFBHXIOCKD-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: 322.32 | Molecular Weight (Monoisotopic): 322.1066 | AlogP: 2.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.91 | CX Basic pKa: 1.62 | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.02 |
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):