ID: ALA3793177
Chembl Id: CHEMBL3793177
PubChem CID: 127031194
Max Phase: Preclinical
Molecular Formula: C16H15ClN4O3
Molecular Weight: 346.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)COc1nc(C)nc2c(-c3ccc(Cl)cc3)n[nH]c12
Standard InChI: InChI=1S/C16H15ClN4O3/c1-3-23-12(22)8-24-16-15-14(18-9(2)19-16)13(20-21-15)10-4-6-11(17)7-5-10/h4-7H,3,8H2,1-2H3,(H,20,21)
Standard InChI Key: SKEAHIZCOXNRKL-UHFFFAOYSA-N
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| 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 |
| 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: 346.77 | Molecular Weight (Monoisotopic): 346.0833 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: 0.64 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.48 |
| 1. Hafez HN, El-Gazzar AR, Al-Hussain SA.. (2016) Novel pyrazole derivatives with oxa/thiadiazolyl, pyrazolyl moieties and pyrazolo[4,3-d]-pyrimidine derivatives as potential antimicrobial and anticancer agents., 26 (10): [PMID:27080187] [10.1016/j.bmcl.2016.03.117] |
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