| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3287220
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)cc1.Cl
Standard InChI: InChI=1S/C21H20N4O.ClH/c1-14-23-19-16(12-15-6-4-3-5-7-15)13-22-20(19)21(24-14)25-17-8-10-18(26-2)11-9-17;/h3-11,13,22H,12H2,1-2H3,(H,23,24,25);1H
Standard InChI Key: CRNLFOMLUQRZMF-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
HeLa 62764 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: 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: 344.42 | Molecular Weight (Monoisotopic): 344.1637 | AlogP: 4.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.76 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.75 |
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):