ID: ALA3792911
Chembl Id: CHEMBL3792911
PubChem CID: 137226430
Max Phase: Preclinical
Molecular Formula: C12H9ClN4O
Molecular Weight: 260.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C12H9ClN4O/c1-6-14-10-9(7-2-4-8(13)5-3-7)16-17-11(10)12(18)15-6/h2-5H,1H3,(H,16,17)(H,14,15,18)
Standard InChI Key: CVCDGVMGVIDTJX-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: 260.68 | Molecular Weight (Monoisotopic): 260.0465 | AlogP: 2.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.85 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.70 | 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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