ID: ALA4786841
PubChem CID: 155177660
Max Phase: Preclinical
Molecular Formula: C46H48F2N8O6
Molecular Weight: 846.94
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CCC(N2Cc3cc(OCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)ccc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C46H48F2N8O6/c47-37-22-29(23-38(48)36(37)28-53-16-19-61-20-17-53)34-5-4-6-39-44(34)51-40(25-49-39)31-24-50-56(27-31)32-12-14-54(15-13-32)43(58)7-2-1-3-18-62-33-8-9-35-30(21-33)26-55(46(35)60)41-10-11-42(57)52-45(41)59/h4-6,8-9,21-25,27,32,41H,1-3,7,10-20,26,28H2,(H,52,57,59)
Standard InChI Key: IOKBLANGGKZULU-UHFFFAOYSA-N
Molfile:
RDKit 2D
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M END| 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: Unknown | 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: 846.94 | Molecular Weight (Monoisotopic): 846.3665 | AlogP: 5.83 | #Rotatable Bonds: 13 |
| Polar Surface Area: 152.09 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 5.20 | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 5 | Heavy Atoms: 62 | QED Weighted: 0.11 | Np Likeness Score: -0.90 |
| 1. Kargbo RB. (2021) Degradation of Janus Kinase for Potential Application in Immune Response Therapeutics., 12 (3): [PMID:33738050] [10.1021/acsmedchemlett.1c00058] |
Source(1):