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ID: ALA4867918
Max Phase: Preclinical
Molecular Formula: C21H20N6OS
Molecular Weight: 404.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(c1ccc(Oc2ncnc3ccsc23)cc1)c1nccc(N2CCCC2)n1
Standard InChI: InChI=1S/C21H20N6OS/c1-26(21-22-10-8-18(25-21)27-11-2-3-12-27)15-4-6-16(7-5-15)28-20-19-17(9-13-29-19)23-14-24-20/h4-10,13-14H,2-3,11-12H2,1H3
Standard InChI Key: UQODPZNWIBDOAF-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
HCT-116 91556 Activities
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A549 127892 Activities
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Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 49 Activities
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Nuclear factor NF-kappa-B complex 2307 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: 404.50 | Molecular Weight (Monoisotopic): 404.1419 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.13 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.81 |
References
| 1. Wang L, Zhang Q, Wang Z, Zhu W, Tan N.. (2021) Design, synthesis, docking, molecular dynamics and bioevaluation studies on novel N-methylpicolinamide and thienopyrimidine derivatives with inhibiting NF-κB and TAK1 activities: Cheminformatics tools RDKit applied in drug design., 223 [PMID:34153577] [10.1016/j.ejmech.2021.113576] |
Source
Source(1):