Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2441098
Max Phase: Preclinical
Molecular Formula: C21H20N2O3
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
ID: ALA2441098
Max Phase: Preclinical
Molecular Formula: C21H20N2O3
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2)cc1
Standard InChI: InChI=1S/C21H20N2O3/c1-23(2)17-7-3-15(4-8-17)21(25)22-16-5-11-19(12-6-16)26-20-13-9-18(24)10-14-20/h3-14,24H,1-2H3,(H,22,25)
Standard InChI Key: CNUSRHJIJAKJHL-UHFFFAOYSA-N
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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 348.40 | Molecular Weight (Monoisotopic): 348.1474 | AlogP: 4.50 | #Rotatable Bonds: 5 |
Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.70 | CX Basic pKa: 3.16 | CX LogP: 4.37 | CX LogD: 4.37 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.92 |
1. Yamada A, Fujii S, Mori S, Kagechika H.. (2013) Design and Synthesis of 4-(4-Benzoylaminophenoxy)phenol Derivatives As Androgen Receptor Antagonists., 4 (10): [PMID:24900588] [10.1021/ml4001744] |
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