ID: ALA5282138
Chembl Id: CHEMBL5282138
Max Phase: Preclinical
Molecular Formula: C18H19N5
Molecular Weight: 305.39
Associated Items:
Canonical SMILES: CC(C)Nc1ccnc(Nc2cccc(-c3cccnc3)c2)n1
Standard InChI: InChI=1S/C18H19N5/c1-13(2)21-17-8-10-20-18(23-17)22-16-7-3-5-14(11-16)15-6-4-9-19-12-15/h3-13H,1-2H3,(H2,20,21,22,23)
Standard InChI Key: JTFUPGNZUPRHCZ-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: | 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: 305.39 | Molecular Weight (Monoisotopic): 305.1640 | AlogP: 4.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.33 | CX Basic pKa: 5.63 | CX LogP: 3.44 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.49 |
| 1. Zhong Y, Qiu RZ, Sun SL, Zhao C, Fan TY, Chen M, Li NG, Shi ZH.. (2020) Small-Molecule Fms-like Tyrosine Kinase 3 Inhibitors: An Attractive and Efficient Method for the Treatment of Acute Myeloid Leukemia., 63 (21.0): [PMID:32659083] [10.1021/acs.jmedchem.0c00696] |
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