| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4779304
Max Phase: Preclinical
Molecular Formula: C32H31F3N8O2
Molecular Weight: 616.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2c1cnn2C
Standard InChI: InChI=1S/C32H31F3N8O2/c1-20-4-5-22(16-27(20)45-31-25-18-37-42(3)29(25)39-28(40-31)21-8-10-36-11-9-21)30(44)38-24-7-6-23(26(17-24)32(33,34)35)19-43-14-12-41(2)13-15-43/h4-11,16-18H,12-15,19H2,1-3H3,(H,38,44)
Standard InChI Key: DSYLPNXIWGNVEA-UHFFFAOYSA-N
Associated Targets(Human)
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET 83 Activities
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
BaF3 4657 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 616.65 | Molecular Weight (Monoisotopic): 616.2522 | AlogP: 5.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.30 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.60 | CX LogP: 5.24 | CX LogD: 4.81 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.25 | Np Likeness Score: -1.93 |
References
| 1. Li X,Su J,Yang Y,Lian W,Deng Z,Yang Z,Chen G,Zhang B,Dong C,Liu X,Li L,Wang Z,Hu Z,Xu Q,Deng X. (2020) Discovery of 4-methyl-N-(4-((4-methylpiperazin- 1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-((6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-oxy)benzamide as a potent inhibitor of RET and its gatekeeper mutant., 207 [PMID:32882611] [10.1016/j.ejmech.2020.112755] |
Source
Source(1):