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ID: ALA4853003
Max Phase: Preclinical
Molecular Formula: C37H45N7O4
Molecular Weight: 651.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCCCCC(=O)NCc2ccc(O)c(OC)c2)cc1
Standard InChI: InChI=1S/C37H45N7O4/c1-3-4-12-32-43-34-35(28-10-7-8-11-29(28)42-36(34)38)44(32)24-26-16-14-25(15-17-26)22-41-37(47)39-20-9-5-6-13-33(46)40-23-27-18-19-30(45)31(21-27)48-2/h7-8,10-11,14-19,21,45H,3-6,9,12-13,20,22-24H2,1-2H3,(H2,38,42)(H,40,46)(H2,39,41,47)
Standard InChI Key: CAOWCHCEXLWZKZ-UHFFFAOYSA-N
Associated Targets(non-human)
TLR7 and TLR8 70 Activities
RAW264.7 28094 Activities
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Mus musculus 284745 Activities
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CT26 928 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 651.81 | Molecular Weight (Monoisotopic): 651.3533 | AlogP: 5.95 | #Rotatable Bonds: 16 |
| Polar Surface Area: 156.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 9.93 | CX Basic pKa: 4.84 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.08 | Np Likeness Score: -0.76 |
References
| 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] |
Source
Source(1):