| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4532022
Max Phase: Preclinical
Molecular Formula: C17H19N5O2
Molecular Weight: 325.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNC(=O)Oc1cc2c(c(N)n1)N=C(c1ccccc1)[C@@H](C)N2
Standard InChI: InChI=1S/C17H19N5O2/c1-3-19-17(23)24-13-9-12-15(16(18)21-13)22-14(10(2)20-12)11-7-5-4-6-8-11/h4-10,20H,3H2,1-2H3,(H2,18,21)(H,19,23)/t10-/m1/s1
Standard InChI Key: KJJNVMQPVNUKDX-SNVBAGLBSA-N
Associated Targets(non-human)
Tubulin 2175 Activities
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: 325.37 | Molecular Weight (Monoisotopic): 325.1539 | AlogP: 2.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.53 | CX LogP: 2.43 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.39 |
References
| 1. Bueno O, Gargantilla M, Estévez-Gallego J, Martins S, Díaz JF, Camarasa MJ, Liekens S, Pérez-Pérez MJ, Priego EM.. (2019) Diphenyl ether derivatives occupy the expanded binding site of cyclohexanedione compounds at the colchicine site in tubulin by movement of the αT5 loop., 171 [PMID:30921759] [10.1016/j.ejmech.2019.03.045] |
Source
Source(1):