| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289384
Max Phase: Preclinical
Molecular Formula: C23H18FN7O2
Molecular Weight: 443.44
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]nc([N+](=O)[O-])c3c2)n1
Standard InChI: InChI=1S/C23H18FN7O2/c1-13-5-4-8-19(26-13)21-20(14-9-10-18-16(11-14)22(30-29-18)31(32)33)27-23(28-21)25-12-15-6-2-3-7-17(15)24/h2-11H,12H2,1H3,(H,29,30)(H2,25,27,28)
Standard InChI Key: ZXJFJEDHOJMHJX-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: | 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: 443.44 | Molecular Weight (Monoisotopic): 443.1506 | AlogP: 4.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: 6.04 | CX LogP: 4.64 | CX LogD: 4.62 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: -1.65 |
References
| 1. Kang BN, Kang HJ, Kim S, Lee J, Lee J, Jeong HJ, Jeon S, Shin Y, Yoon C, Han C, Seo J, Yun J.. (2023) Synthesis and biological evaluation of N-(3-fluorobenzyl)-4-(1-(methyl-d3)-1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-amine as a novel, potent ALK5 receptor inhibitor., 85 [PMID:36858078] [10.1016/j.bmcl.2023.129205] |
Source
Source(1):