ID: ALA4790941
PubChem CID: 162670536
Max Phase: Preclinical
Molecular Formula: C47H50F2N8O6
Molecular Weight: 860.96
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CCC(N2Cc3ccc(OCCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C47H50F2N8O6/c48-38-22-31(23-39(49)37(38)29-54-17-20-62-21-18-54)35-6-5-7-40-45(35)52-41(26-50-40)32-25-51-57(28-32)33-13-15-55(16-14-33)44(59)8-3-1-2-4-19-63-34-10-9-30-27-56(47(61)36(30)24-34)42-11-12-43(58)53-46(42)60/h5-7,9-10,22-26,28,33,42H,1-4,8,11-21,27,29H2,(H,53,58,60)
Standard InChI Key: BPBFVGUGJJGQPV-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: 860.96 | Molecular Weight (Monoisotopic): 860.3821 | AlogP: 6.22 | #Rotatable Bonds: 14 |
| 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: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 5 | Heavy Atoms: 63 | QED Weighted: 0.10 | Np Likeness Score: -0.88 |
| 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):