ID: ALA551021
Chembl Id: CHEMBL551021
PubChem CID: 135857238
Max Phase: Preclinical
Molecular Formula: C22H17N3O4
Molecular Weight: 387.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1ccc(-c2cc(-c3ccc(O)c(O)c3)n(-c3ccccc3O)n2)cc1
Standard InChI: InChI=1S/C22H17N3O4/c23-22(29)14-7-5-13(6-8-14)16-12-18(15-9-10-20(27)21(28)11-15)25(24-16)17-3-1-2-4-19(17)26/h1-12,26-28H,(H2,23,29)
Standard InChI Key: LIPQVQJFMDFUFI-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: 387.40 | Molecular Weight (Monoisotopic): 387.1219 | AlogP: 3.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.93 | CX Basic pKa: 1.41 | CX LogP: 3.60 | CX LogD: 3.59 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -0.63 |
| 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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