| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2059874
Max Phase: Preclinical
Molecular Formula: C25H21N3O2
Molecular Weight: 395.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cccnc2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
Standard InChI: InChI=1S/C25H21N3O2/c1-18-7-8-20(21-5-4-13-26-16-21)15-24(18)28-25(29)19-9-11-23(12-10-19)30-17-22-6-2-3-14-27-22/h2-16H,17H2,1H3,(H,28,29)
Standard InChI Key: GDRKANJOGSNMTE-UHFFFAOYSA-N
Associated Targets(Human)
Smoothened homolog 1371 Activities
Plasma 7708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 395.46 | Molecular Weight (Monoisotopic): 395.1634 | AlogP: 5.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | 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] |
Source
Source(1):