| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3128261
Max Phase: Preclinical
Molecular Formula: C26H19BrN2O6
Molecular Weight: 535.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c(C(=O)c2ccccc2Br)c1
Standard InChI: InChI=1S/C26H19BrN2O6/c1-15-10-11-22(18(12-15)24(31)17-7-3-4-8-20(17)27)34-14-23(30)28-29-25(32)19-13-16-6-2-5-9-21(16)35-26(19)33/h2-13H,14H2,1H3,(H,28,30)(H,29,32)
Standard InChI Key: FQNUJORKTCYQAH-UHFFFAOYSA-N
Associated Targets(non-human)
Chorioallantoic membrane 375 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 535.35 | Molecular Weight (Monoisotopic): 534.0426 | AlogP: 3.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -1.30 |
References
| 1. Vijay Avin BR, Thirusangu P, Lakshmi Ranganatha V, Firdouse A, Prabhakar BT, Khanum SA.. (2014) Synthesis and tumor inhibitory activity of novel coumarin analogs targeting angiogenesis and apoptosis., 75 [PMID:24534537] [10.1016/j.ejmech.2014.01.050] |
Source
Source(1):