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ID: ALA2036867
Max Phase: Preclinical
Molecular Formula: C20H19N5O
Molecular Weight: 345.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1
Standard InChI: InChI=1S/C20H19N5O/c1-3-26-15-10-8-14(9-11-15)22-20-21-13-12-17(24-20)19-23-16-6-4-5-7-18(16)25(19)2/h4-13H,3H2,1-2H3,(H,21,22,24)
Standard InChI Key: INVYTVJSPDWQAX-UHFFFAOYSA-N
Associated Targets(Human)
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: 345.41 | Molecular Weight (Monoisotopic): 345.1590 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.90 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.45 |
References
| 1. Determann R, Dreher J, Baumann K, Preu L, Jones PG, Totzke F, Schächtele C, Kubbutat MH, Kunick C.. (2012) 2-Anilino-4-(benzimidazol-2-yl)pyrimidines--a multikinase inhibitor scaffold with antiproliferative activity toward cancer cell lines., 53 [PMID:22560627] [10.1016/j.ejmech.2012.04.007] |
