ID: ALA4088022
Chembl Id: CHEMBL4088022
PubChem CID: 13168110
Max Phase: Preclinical
Molecular Formula: C21H14N4
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
Standard InChI: InChI=1S/C21H14N4/c22-14-15-10-12-17(13-11-15)23-21-18-8-4-5-9-19(18)24-20(25-21)16-6-2-1-3-7-16/h1-13H,(H,23,24,25)
Standard InChI Key: IHEBYSXJXPXZKN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 322.37 | Molecular Weight (Monoisotopic): 322.1218 | AlogP: 4.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.99 | CX Basic pKa: 4.19 | CX LogP: 5.57 | CX LogD: 5.57 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.67 |
| 1. Krapf MK, Gallus J, Wiese M.. (2017) 4-Anilino-2-pyridylquinazolines and -pyrimidines as Highly Potent and Nontoxic Inhibitors of Breast Cancer Resistance Protein (ABCG2)., 60 (10): [PMID:28471656] [10.1021/acs.jmedchem.7b00441] |
| 2. Krapf MK, Gallus J, Vahdati S, Wiese M.. (2018) New Inhibitors of Breast Cancer Resistance Protein (ABCG2) Containing a 2,4-Disubstituted Pyridopyrimidine Scaffold., 61 (8): [PMID:29547272] [10.1021/acs.jmedchem.7b01012] |
| 3. Krapf MK, Wiese M.. (2016) Synthesis and Biological Evaluation of 4-Anilino-quinazolines and -quinolines as Inhibitors of Breast Cancer Resistance Protein (ABCG2)., 59 (11): [PMID:27148793] [10.1021/acs.jmedchem.6b00330] |
| 4. He ZX, Zhao TQ, Gong YP, Zhang X, Ma LY, Liu HM.. (2020) Pyrimidine: A promising scaffold for optimization to develop the inhibitors of ABC transporters., 200 [PMID:32497962] [10.1016/j.ejmech.2020.112458] |
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