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ID: ALA2059868
Max Phase: Preclinical
Molecular Formula: C24H22N4O2
Molecular Weight: 398.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2[nH]cnc2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
Standard InChI: InChI=1S/C24H22N4O2/c1-16-6-7-19(23-17(2)26-15-27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-14-20-5-3-4-12-25-20/h3-13,15H,14H2,1-2H3,(H,26,27)(H,28,29)
Standard InChI Key: WEBMPRYNVSZEAK-UHFFFAOYSA-N
Associated Targets(Human)
Smoothened homolog 1371 Activities
MAP kinase p38 alpha 12866 Activities
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Plasma 7708 Activities
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Associated Targets(non-human)
Smoothened homolog 1243 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 398.47 | Molecular Weight (Monoisotopic): 398.1743 | AlogP: 4.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 6.43 | CX LogP: 3.59 | CX LogD: 3.55 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.63 |
References
| 1. Yang B, Hird AW, Russell DJ, Fauber BP, Dakin LA, Zheng X, Su Q, Godin R, Brassil P, Devereaux E, Janetka JW.. (2012) Discovery of novel hedgehog antagonists from cell-based screening: Isosteric modification of p38 bisamides as potent inhibitors of SMO., 22 (14): [PMID:22704236] [10.1016/j.bmcl.2012.04.104] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 3. Yang B, Hird AW, Bodnarchuk MS, Zheng X, Dakin L, Su Q, Daly K, Godin R, Hattersley MM, Brassil P, Redmond S, John Russell D, Janetka JW.. (2020) Heteroarylamide smoothened inhibitors: Discovery of N-[2,4-dimethyl-5-(1-methylimidazol-4-yl)phenyl]-4-(2-pyridylmethoxy)benzamide (AZD8542) and N-[5-(1H-imidazol-2-yl)-2,4-dimethyl-phenyl]-4-(2- pyridylmethoxy)benzamide (AZD7254)., 28 (2): [PMID:31862310] [10.1016/j.bmc.2019.115227] |
Source
Source(2):