ID: ALA5174128
Chembl Id: CHEMBL5174128
PubChem CID: 168276852
Max Phase: Preclinical
Molecular Formula: C23H39FN6O2
Molecular Weight: 450.60
Associated Items:
Canonical SMILES: CCCCNc1ncc(C(=O)NC2CCN(CCC[18F])CC2)c(N[C@H]2CC[C@H](O)CC2)n1
Standard InChI: InChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29)/t17-,19-/i24-1
Standard InChI Key: KOWRWJFANSWOCN-URMQAUSWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 450.60 | Molecular Weight (Monoisotopic): 450.3119 | AlogP: 2.96 | #Rotatable Bonds: 11 |
| Polar Surface Area: 102.41 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.74 | CX LogP: 2.02 | CX LogD: 0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -1.30 |
| 1. Wong SW, Vivash L, Mudududdla R, Nguyen N, Hermans SJ, Shackleford DM, Field J, Xue L, Aprico A, Hancock NC, Haskali M, Stashko MA, Frye SV, Wang X, Binder MD, Ackermann U, Parker MW, Kilpatrick TJ, Baell JB.. (2021) Development of [18F]MIPS15692, a radiotracer with in vitro proof-of-concept for the imaging of MER tyrosine kinase (MERTK) in neuroinflammatory disease., 226 [PMID:34563964] [10.1016/j.ejmech.2021.113822] |
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