| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2386460
Max Phase: Preclinical
Molecular Formula: C25H18N6O2S
Molecular Weight: 466.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc2cn[nH]c2c1
Standard InChI: InChI=1S/C25H18N6O2S/c32-21(27-16-11-10-15-13-26-30-20(15)12-16)14-34-25-29-22-18-8-4-5-9-19(18)28-23(22)24(33)31(25)17-6-2-1-3-7-17/h1-13,28H,14H2,(H,26,30)(H,27,32)
Standard InChI Key: TXKUSTGJUBOQMK-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 4 970 Activities
Associated Targets(non-human)
Toll-like receptor 4 808 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
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: 466.53 | Molecular Weight (Monoisotopic): 466.1212 | AlogP: 4.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.34 | CX Basic pKa: 2.07 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 6 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -2.07 |
References
| 1. Chan M, Hayashi T, Mathewson RD, Nour A, Hayashi Y, Yao S, Tawatao RI, Crain B, Tsigelny IF, Kouznetsova VL, Messer K, Pu M, Corr M, Carson DA, Cottam HB.. (2013) Identification of substituted pyrimido[5,4-b]indoles as selective Toll-like receptor 4 ligands., 56 (11): [PMID:23656327] [10.1021/jm301694x] |
Source
Source(1):