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ID: ALA4852365
Max Phase: Preclinical
Molecular Formula: C20H18N6O2S
Molecular Weight: 406.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cc(N2CCOCC2)nc(Nc2ccc(Oc3ncnc4ccsc34)cc2)n1
Standard InChI: InChI=1S/C20H18N6O2S/c1-3-15(28-19-18-16(6-12-29-18)22-13-23-19)4-2-14(1)24-20-21-7-5-17(25-20)26-8-10-27-11-9-26/h1-7,12-13H,8-11H2,(H,21,24,25)
Standard InChI Key: ZLMMXFPAWMZCGZ-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: 406.47 | Molecular Weight (Monoisotopic): 406.1212 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.29 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: 5.35 | CX LogP: 4.09 | CX LogD: 4.08 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -2.11 |
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):