| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273695
Max Phase: Preclinical
Molecular Formula: C24H20ClFN6
Molecular Weight: 446.92
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2[nH]c(NCc3ccc(Cl)c(F)c3)nc2-c2ccc3c(cnn3C)c2)n1
Standard InChI: InChI=1S/C24H20ClFN6/c1-14-4-3-5-20(29-14)23-22(16-7-9-21-17(11-16)13-28-32(21)2)30-24(31-23)27-12-15-6-8-18(25)19(26)10-15/h3-11,13H,12H2,1-2H3,(H2,27,30,31)
Standard InChI Key: LZIAXZUSGLVEOA-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: 446.92 | Molecular Weight (Monoisotopic): 446.1422 | AlogP: 5.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 6.04 | CX LogP: 4.83 | CX LogD: 4.81 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.82 |
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):