| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4443758
Max Phase: Preclinical
Molecular Formula: C21H18BrN3O4
Molecular Weight: 456.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4cc(Br)ccc34)n2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H18BrN3O4/c1-27-17-6-11(7-18(28-2)20(17)29-3)19(26)16-10-24-21(25-16)14-9-23-15-8-12(22)4-5-13(14)15/h4-10,23H,1-3H3,(H,24,25)
Standard InChI Key: VAFQNOODXMYVLB-UHFFFAOYSA-N
Associated Targets(Human)
M14 47487 Activities
A-375 9258 Activities
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WM164 100 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: Unknown | 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: 456.30 | Molecular Weight (Monoisotopic): 455.0481 | AlogP: 4.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.90 | CX Basic pKa: 3.92 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -0.02 |
References
| 1. Wang Q, Arnst KE, Wang Y, Kumar G, Ma D, White SW, Miller DD, Li W, Li W.. (2019) Structure-Guided Design, Synthesis, and Biological Evaluation of (2-(1H-Indol-3-yl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl) Methanone (ABI-231) Analogues Targeting the Colchicine Binding Site in Tubulin., 62 (14): [PMID:31251599] [10.1021/acs.jmedchem.9b00706] |
Source
Source(1):