| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5274256
Max Phase: Preclinical
Molecular Formula: C21H14ClN5O2S
Molecular Weight: 435.90
Associated Items:
Representations
Canonical SMILES: N=c1c2c(ncn1-c1ccccc1)Oc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H14ClN5O2S/c22-12-8-6-11(7-9-12)14-15-17(23)27(13-4-2-1-3-5-13)10-24-19(15)29-20-16(14)18(28)25-21(30)26-20/h1-10,14,23H,(H2,25,26,28,30)
Standard InChI Key: WPBQNKZVDYIKSC-UHFFFAOYSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Associated Targets(non-human)
Cyclooxygenase-2 1953 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: | 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 |
|---|
Properties
| Molecular Weight: 435.90 | Molecular Weight (Monoisotopic): 435.0557 | AlogP: 4.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.80 | CX Basic pKa: 5.96 | CX LogP: 3.71 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.00 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):