| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473490
Max Phase: Preclinical
Molecular Formula: C27H25FN2O4
Molecular Weight: 460.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c3c(nn2-c2ccccc2)CCc2c-3cc(OC)c(OC)c2OC)cc1F
Standard InChI: InChI=1S/C27H25FN2O4/c1-31-22-13-10-16(14-20(22)28)25-24-19-15-23(32-2)27(34-4)26(33-3)18(19)11-12-21(24)29-30(25)17-8-6-5-7-9-17/h5-10,13-15H,11-12H2,1-4H3
Standard InChI Key: PEAQOFAUBLTARM-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: 460.51 | Molecular Weight (Monoisotopic): 460.1798 | AlogP: 5.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.04 | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.45 |
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):