ID: ALA552429
Chembl Id: CHEMBL552429
PubChem CID: 23658311
Max Phase: Preclinical
Molecular Formula: C23H14FN3O2
Molecular Weight: 383.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(-c2cn(-c3ccc4c(c3)OCO4)c(-c3ccccc3F)n2)cc1
Standard InChI: InChI=1S/C23H14FN3O2/c24-19-4-2-1-3-18(19)23-26-20(16-7-5-15(12-25)6-8-16)13-27(23)17-9-10-21-22(11-17)29-14-28-21/h1-11,13H,14H2
Standard InChI Key: FALVOICXQJZKFO-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 383.38 | Molecular Weight (Monoisotopic): 383.1070 | AlogP: 4.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.05 | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.44 |
| 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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