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ID: ALA2059862
Max Phase: Preclinical
Molecular Formula: C25H24N4O2
Molecular Weight: 412.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ncc(C)n2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
Standard InChI: InChI=1S/C25H24N4O2/c1-17-7-8-20(24-27-15-18(2)29(24)3)14-23(17)28-25(30)19-9-11-22(12-10-19)31-16-21-6-4-5-13-26-21/h4-15H,16H2,1-3H3,(H,28,30)
Standard InChI Key: ICEFWVJUDOWXTD-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)
Mus musculus 284745 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: 412.49 | Molecular Weight (Monoisotopic): 412.1899 | AlogP: 4.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.42 | CX LogP: 4.34 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.76 |
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] |
Source
Source(2):