| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4562815
Max Phase: Preclinical
Molecular Formula: C25H28N2O6
Molecular Weight: 452.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Cn1nc2c(c1-c1cc(OC)c(OC)c(OC)c1)-c1ccc(OC)cc1CC2
Standard InChI: InChI=1S/C25H28N2O6/c1-6-33-22(28)14-27-24(16-12-20(30-3)25(32-5)21(13-16)31-4)23-18-9-8-17(29-2)11-15(18)7-10-19(23)26-27/h8-9,11-13H,6-7,10,14H2,1-5H3
Standard InChI Key: LFVCDCCUKKNKSU-UHFFFAOYSA-N
Associated Targets(Human)
COLO 205 50209 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Tubulin 2175 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 |
|---|
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: 452.51 | Molecular Weight (Monoisotopic): 452.1947 | AlogP: 3.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.79 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -0.32 |
References
| 1. Jiang J, Zhang Q, Guo J, Fang S, Zhou R, Zhu J, Chen X, Zhou Y, Zheng C.. (2019) Synthesis and biological evaluation of 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-2H-benzo[e]indazoles as new colchicine site inhibitors., 29 (18): [PMID:31362922] [10.1016/j.bmcl.2019.07.042] |
Source
Source(1):