| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4876307
Max Phase: Preclinical
Molecular Formula: C24H21FN6O
Molecular Weight: 428.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3n2)cc1)N1CCNCC1
Standard InChI: InChI=1S/C24H21FN6O/c25-18-5-7-19(8-6-18)29-23-22-21(27-15-28-23)10-9-20(30-22)16-1-3-17(4-2-16)24(32)31-13-11-26-12-14-31/h1-10,15,26H,11-14H2,(H,27,28,29)
Standard InChI Key: HFTAYZLGTCEXAY-UHFFFAOYSA-N
Associated Targets(Human)
MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
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MOLM-13 (2241 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 428.47 | Molecular Weight (Monoisotopic): 428.1761 | AlogP: 3.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 3.57 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.62 |
References
| 1. Han Y, Zhang H, Wang S, Li B, Xing K, Shi Y, Cao H, Zhang J, Tong T, Zang J, Guan L, Gao X, Wang Y, Liu D, Huang M, Jing Y, Zhao L.. (2021) Optimization of 4,6-Disubstituted Pyrido[3,2-d]pyrimidines as Dual MNK/PIM Inhibitors to Inhibit Leukemia Cell Growth., 64 (18.0): [PMID:34515481] [10.1021/acs.jmedchem.1c01084] |
| 2. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M.. (2021) Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy., 225 [PMID:34450497] [10.1016/j.ejmech.2021.113768] |
Source
Source(1):