Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4082836
Max Phase: Preclinical
Molecular Formula: C25H24BF3N2O5
Molecular Weight: 500.28
Molecule Type: Small molecule
Associated Items:
ID: ALA4082836
Max Phase: Preclinical
Molecular Formula: C25H24BF3N2O5
Molecular Weight: 500.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)OC1(C)C
Standard InChI: InChI=1S/C25H24BF3N2O5/c1-23(2)24(3,4)36-26(35-23)19-7-5-6-8-20(19)31-22(32)16-9-14-21(30-15-16)33-17-10-12-18(13-11-17)34-25(27,28)29/h5-15H,1-4H3,(H,31,32)
Standard InChI Key: KHEPBWVZKOHFEI-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: 500.28 | Molecular Weight (Monoisotopic): 500.1730 | AlogP: | #Rotatable Bonds: |
Polar Surface Area: | Molecular Species: | HBA: | HBD: |
#RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
1. Ogiyama T, Yamaguchi M, Kurikawa N, Honzumi S, Yamamoto Y, Sugiyama D, Takakusa H, Inoue SI.. (2017) Identification of a novel hormone sensitive lipase inhibitor with a reduced potential of reactive metabolites formation., 25 (7): [PMID:28279560] [10.1016/j.bmc.2017.02.045] |
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