ID: ALA136721
Chembl Id: CHEMBL136721
Cas Number: 304854-07-7
PubChem CID: 9926184
Max Phase: Preclinical
Molecular Formula: C17H13FN2O2
Molecular Weight: 296.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(C#N)c3)cc21
Standard InChI: InChI=1S/C17H13FN2O2/c1-17(2)13-8-11(4-6-15(13)20-16(21)22-17)10-3-5-14(18)12(7-10)9-19/h3-8H,1-2H3,(H,20,21)
Standard InChI Key: QYXWQJJMCRIUKE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 296.30 | Molecular Weight (Monoisotopic): 296.0961 | AlogP: 4.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.69 | CX Basic pKa: ┄ | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.38 |
| 1. Zhang P, Terefenko EA, Fensome A, Wrobel J, Winneker R, Lundeen S, Marschke KB, Zhang Z.. (2002) 6-Aryl-1,4-dihydro-benzo[d][1,3]oxazin- 2-ones: a novel class of potent, selective, and orally active nonsteroidal progesterone receptor antagonists., 45 (20): [PMID:12238914] [10.1021/jm025555e] |
| 2. Fensome A, Bender R, Chopra R, Cohen J, Collins MA, Hudak V, Malakian K, Lockhead S, Olland A, Svenson K, Terefenko EA, Unwalla RJ, Wilhelm JM, Wolfrom S, Zhu Y, Zhang Z, Zhang P, Winneker RC, Wrobel J.. (2005) Synthesis and structure-activity relationship of novel 6-aryl-1,4-dihydrobenzo[d][1,3]oxazine-2-thiones as progesterone receptor modulators leading to the potent and selective nonsteroidal progesterone receptor agonist tanaproget., 48 (16): [PMID:16078826] [10.1021/jm050358b] |
| 3. Kern JC, Terefenko EA, Fensome A, Unwallla R, Wrobel J, Zhu Y, Cohen J, Winneker R, Zhang Z, Zhang P.. (2007) SAR studies of 6-(arylamino)-4,4-disubstituted-1-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-ones as progesterone receptor antagonists., 17 (1): [PMID:17027272] [10.1016/j.bmcl.2006.09.060] |
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