ID: ALA560346
Chembl Id: CHEMBL560346
PubChem CID: 45268620
Max Phase: Preclinical
Molecular Formula: C23H16FN3O3
Molecular Weight: 401.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1
Standard InChI: InChI=1S/C23H16FN3O3/c24-17-3-1-2-4-19(17)27-20(16-9-10-21-22(11-16)30-13-29-21)12-18(26-27)14-5-7-15(8-6-14)23(25)28/h1-12H,13H2,(H2,25,28)
Standard InChI Key: BGQBMXVMYREWEU-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 401.40 | Molecular Weight (Monoisotopic): 401.1176 | AlogP: 4.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.39 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.25 |
| 1. Li X, Wang L, Long L, Xiao J, Hu Y, Li S.. (2009) Synthesis and biological evaluation of 1,2,4-trisubstituted imidazoles and 1,3,5-trisubstituted pyrazoles as inhibitors of transforming growth factor beta type 1 receptor (ALK5)., 19 (16): [PMID:19616940] [10.1016/j.bmcl.2009.04.066] |
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