| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA442068
Max Phase: Preclinical
Molecular Formula: C21H23NO4
Molecular Weight: 353.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2ccc3c(ccn3C(C)C)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H23NO4/c1-13(2)22-9-8-14-10-15(6-7-17(14)22)20(23)16-11-18(24-3)21(26-5)19(12-16)25-4/h6-13H,1-5H3
Standard InChI Key: QPJJCLOFFCAQDJ-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
NCI-H460 60772 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HT-29 80576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TSGH 45 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MKN-45 2102 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 353.42 | Molecular Weight (Monoisotopic): 353.1627 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -0.33 |
References
| 1. Liou JP, Wu CY, Hsieh HP, Chang CY, Chen CM, Kuo CC, Chang JY.. (2007) 4- and 5-aroylindoles as novel classes of potent antitubulin agents., 50 (18): [PMID:17685504] [10.1021/jm070557q] |
Source
Source(1):