ID: ALA3906151
Chembl Id: CHEMBL3906151
PubChem CID: 134135856
Max Phase: Preclinical
Molecular Formula: C31H28ClF3N8O2
Molecular Weight: 637.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4noc(-c5cncc(-c6cnn(C)c6)c5)n4)c3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C31H28ClF3N8O2/c1-41-7-9-43(10-8-41)18-20-3-5-24(13-26(20)31(33,34)35)38-29(44)19-4-6-27(32)25(12-19)28-39-30(45-40-28)22-11-21(14-36-15-22)23-16-37-42(2)17-23/h3-6,11-17H,7-10,18H2,1-2H3,(H,38,44)
Standard InChI Key: MANWCWXDWLXTDJ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 637.07 | Molecular Weight (Monoisotopic): 636.1976 | AlogP: 5.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.21 | 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: 5.23 | CX LogD: 4.80 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.24 | Np Likeness Score: -2.06 |
| 1. Han M, Li S, Ai J, Sheng R, Hu Y, Hu Y, Geng M.. (2016) Discovery of 4-chloro-3-(5-(pyridin-3-yl)-1,2,4-oxadiazole-3-yl)benzamides as novel RET kinase inhibitors., 26 (23): [PMID:27815117] [10.1016/j.bmcl.2016.10.061] |
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