Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3792463
Max Phase: Preclinical
Molecular Formula: C13H8O4
Molecular Weight: 228.20
Molecule Type: Small molecule
Associated Items:
ID: ALA3792463
Max Phase: Preclinical
Molecular Formula: C13H8O4
Molecular Weight: 228.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2ccccc2oc2c(O)ccc(O)c12
Standard InChI: InChI=1S/C13H8O4/c14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13/h1-6,14-15H
Standard InChI Key: YVXJETAOWDKWOW-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: Yes | 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: 228.20 | Molecular Weight (Monoisotopic): 228.0423 | AlogP: 2.36 | #Rotatable Bonds: 0 |
Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.32 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 2.95 |
Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.46 | Np Likeness Score: 1.21 |
1. Wu X, Fang Z, Yang B, Zhong L, Yang Q, Zhang C, Huang S, Xiang R, Suzuki T, Li LL, Yang SY.. (2016) Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis., 26 (9): [PMID:27020306] [10.1016/j.bmcl.2016.03.048] |
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