ID: ALA4856952
Chembl Id: CHEMBL4856952
PubChem CID: 163323744
Max Phase: Preclinical
Molecular Formula: C35H33N5O3
Molecular Weight: 571.68
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2cc(-c3ccc(O)cc3)ccc2O)cc1
Standard InChI: InChI=1S/C35H33N5O3/c1-2-3-8-31-39-32-33(27-6-4-5-7-29(27)38-34(32)36)40(31)21-23-11-9-22(10-12-23)20-37-35(43)28-19-25(15-18-30(28)42)24-13-16-26(41)17-14-24/h4-7,9-19,41-42H,2-3,8,20-21H2,1H3,(H2,36,38)(H,37,43)
Standard InChI Key: CIUMAEKVVCPSPX-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: 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 |
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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: 571.68 | Molecular Weight (Monoisotopic): 571.2583 | AlogP: 6.57 | #Rotatable Bonds: 9 |
| Polar Surface Area: 126.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.14 | CX Basic pKa: 4.87 | CX LogP: 7.33 | CX LogD: 7.26 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.16 | Np Likeness Score: -0.77 |
| 1. Kimani FW, Manna S, Moser B, Shen J, Nihesh N, Esser-Kahn AP.. (2021) Improving the Adjuvanticity of Small Molecule Immune Potentiators Using Covalently Linked NF-κB Modulators., 12 (9.0): [PMID:34527180] [10.1021/acsmedchemlett.1c00267] |
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