| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435034
Max Phase: Preclinical
Molecular Formula: C23H21N5O4S
Molecular Weight: 463.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2nc(CNc3ccc(S(N)(=O)=O)cc3)cn2-c2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C23H21N5O4S/c1-15-3-2-4-20(26-15)23-27-17(12-25-16-5-8-19(9-6-16)33(24,29)30)13-28(23)18-7-10-21-22(11-18)32-14-31-21/h2-11,13,25H,12,14H2,1H3,(H2,24,29,30)
Standard InChI Key: MPRGXDHCWAZFMT-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: 463.52 | Molecular Weight (Monoisotopic): 463.1314 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 2.15 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.53 |
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):