Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267013
Max Phase: Preclinical
Molecular Formula: C35H47N7O4
Molecular Weight: 629.81
Associated Items:
ID: ALA5267013
Max Phase: Preclinical
Molecular Formula: C35H47N7O4
Molecular Weight: 629.81
Associated Items:
Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(CCOC)CC1
Standard InChI: InChI=1S/C35H47N7O4/c1-4-5-14-30-38-32-33(28-12-6-7-13-29(28)37-34(32)36)42(30)16-9-15-41(24-26-10-8-11-27(23-26)35(44)46-3)31(43)25-40-19-17-39(18-20-40)21-22-45-2/h6-8,10-13,23H,4-5,9,14-22,24-25H2,1-3H3,(H2,36,37)
Standard InChI Key: CFXSIWJTOFOUSC-UHFFFAOYSA-N
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: | 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: 629.81 | Molecular Weight (Monoisotopic): 629.3690 | AlogP: 3.98 | #Rotatable Bonds: 15 |
Polar Surface Area: 119.05 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 7.14 | CX LogP: 3.84 | CX LogD: 3.65 |
Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.19 | Np Likeness Score: -1.43 |
1. Kaushik D, Kaur A, Petrovsky N, Salunke DB.. (2021) Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles., 12 (7.0): [PMID:34355178] [10.1039/D1MD00031D] |
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