| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282246
Max Phase: Preclinical
Molecular Formula: C24H21FN6
Molecular Weight: 412.47
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]nc(C)c3c2)n1
Standard InChI: InChI=1S/C24H21FN6/c1-14-6-5-9-21(27-14)23-22(16-10-11-20-18(12-16)15(2)30-31-20)28-24(29-23)26-13-17-7-3-4-8-19(17)25/h3-12H,13H2,1-2H3,(H,30,31)(H2,26,28,29)
Standard InChI Key: NSSWGLSNHBMYPW-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: 412.47 | Molecular Weight (Monoisotopic): 412.1812 | AlogP: 5.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 6.04 | CX LogP: 4.23 | CX LogD: 4.22 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.68 |
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):