| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3287219
Max Phase: Preclinical
Molecular Formula: C22H23ClN4O2
Molecular Weight: 374.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)c(OC)c1.Cl
Standard InChI: InChI=1S/C22H22N4O2.ClH/c1-14-24-20-16(11-15-7-5-4-6-8-15)13-23-21(20)22(25-14)26-18-10-9-17(27-2)12-19(18)28-3;/h4-10,12-13,23H,11H2,1-3H3,(H,24,25,26);1H
Standard InChI Key: DQGXLJLUAATUSZ-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
NCI/ADR-RES 33767 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 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: 374.44 | Molecular Weight (Monoisotopic): 374.1743 | AlogP: 4.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.63 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.77 |
References
| 1. Gangjee A, Pavana RK, Ihnat MA, Thorpe JE, Disch BC, Bastian A, Bailey-Downs LC, Hamel E, Bai R.. (2014) Discovery of antitubulin agents with antiangiogenic activity as single entities with multitarget chemotherapy potential., 5 (5): [PMID:24900865] [10.1021/ml4004793] |
Source
Source(1):