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ID: ALA209643
Max Phase: Preclinical
Molecular Formula: C18H18BrClN2O2
Molecular Weight: 409.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(NC(=O)Nc2cccc(Cl)c2)c2cc(Br)ccc2O1
Standard InChI: InChI=1S/C18H18BrClN2O2/c1-18(2)10-15(14-8-11(19)6-7-16(14)24-18)22-17(23)21-13-5-3-4-12(20)9-13/h3-9,15H,10H2,1-2H3,(H2,21,22,23)
Standard InChI Key: HLXNKMOLEFMIFG-UHFFFAOYSA-N
Associated Targets(Human)
T98G 1524 Activities
Hs 683 377 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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B16-F10 4610 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: 409.71 | Molecular Weight (Monoisotopic): 408.0240 | AlogP: 5.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.20 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.12 |
References
| 1. Sebille S, Gall D, de Tullio P, Florence X, Lebrun P, Pirotte B.. (2006) Design, synthesis, and pharmacological evaluation of R/S-3,4-dihydro-2,2-dimethyl- 6-halo-4-(phenylaminocarbonylamino)-2H-1-benzopyrans: toward tissue-selective pancreatic beta-cell KATP channel openers structurally related to (+/-)-cromakalim., 49 (15): [PMID:16854075] [10.1021/jm060161z] |
| 2. Goffin E, Lamoral-Theys D, Tajeddine N, de Tullio P, Mondin L, Lefranc F, Gailly P, Rogister B, Kiss R, Pirotte B.. (2012) N-Aryl-N'-(chroman-4-yl)ureas and thioureas display in vitro anticancer activity and selectivity on apoptosis-resistant glioblastoma cells: screening, synthesis of simplified derivatives, and structure-activity relationship analysis., 54 [PMID:22809560] [10.1016/j.ejmech.2012.06.050] |
Source
Source(1):