| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4552892
Max Phase: Preclinical
Molecular Formula: C21H21N3O6
Molecular Weight: 411.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2[nH]nc3c2-c2cc(OC)c(OC)c(OC)c2CC3)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C21H21N3O6/c1-27-16-8-5-11(9-15(16)24(25)26)19-18-13-10-17(28-2)21(30-4)20(29-3)12(13)6-7-14(18)22-23-19/h5,8-10H,6-7H2,1-4H3,(H,22,23)
Standard InChI Key: FEYGLWRZDHHJJK-UHFFFAOYSA-N
Associated Targets(Human)
COLO 205 50209 Activities
Associated Targets(non-human)
Tubulin 2175 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 411.41 | Molecular Weight (Monoisotopic): 411.1430 | AlogP: 3.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.02 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.15 |
References
| 1. Jiang J, Zhang H, Wang C, Zhang Q, Fang S, Zhou R, Hu J, Zhu J, Zhou Y, Luo C, Zheng C.. (2019) 1-Phenyl-dihydrobenzoindazoles as novel colchicine site inhibitors: Structural basis and antitumor efficacy., 177 [PMID:31174062] [10.1016/j.ejmech.2019.04.040] |
Source
Source(1):