Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3937082
Max Phase: Preclinical
Molecular Formula: C16H13NO4
Molecular Weight: 283.28
Molecule Type: Small molecule
Associated Items:
ID: ALA3937082
Max Phase: Preclinical
Molecular Formula: C16H13NO4
Molecular Weight: 283.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCc1ccccc1
Standard InChI: InChI=1S/C16H13NO4/c18-16(21-12-14-4-2-1-3-5-14)11-8-13-6-9-15(10-7-13)17(19)20/h1-11H,12H2/b11-8+
Standard InChI Key: BNENQSLQCVUFQE-DHZHZOJOSA-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: 283.28 | Molecular Weight (Monoisotopic): 283.0845 | AlogP: 3.35 | #Rotatable Bonds: 5 |
Polar Surface Area: 69.44 | Molecular Species: | HBA: 4 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.36 | Np Likeness Score: -0.49 |
1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source(1):