ID: ALA559618
Chembl Id: CHEMBL559618
PubChem CID: 45269480
Max Phase: Preclinical
Molecular Formula: C24H20FN3O3
Molecular Weight: 417.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nn2-c2ccccc2F)cc1OC
Standard InChI: InChI=1S/C24H20FN3O3/c1-30-22-12-11-17(13-23(22)31-2)21-14-19(15-7-9-16(10-8-15)24(26)29)27-28(21)20-6-4-3-5-18(20)25/h3-14H,1-2H3,(H2,26,29)
Standard InChI Key: UXQGZKFWGFDRHF-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: 417.44 | Molecular Weight (Monoisotopic): 417.1489 | AlogP: 4.46 | #Rotatable Bonds: 6 |
| 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: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.27 |
| 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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