ID: ALA227916
Chembl Id: CHEMBL227916
PubChem CID: 44422618
Max Phase: Preclinical
Molecular Formula: C18H16N4O3S
Molecular Weight: 368.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1Nc1ccccc1
Standard InChI: InChI=1S/C18H16N4O3S/c23-18(21-22-26(24,25)15-10-5-2-6-11-15)16-12-7-13-19-17(16)20-14-8-3-1-4-9-14/h1-13,22H,(H,19,20)(H,21,23)
Standard InChI Key: RMSKGZMJJCXUAF-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: 368.42 | Molecular Weight (Monoisotopic): 368.0943 | AlogP: 2.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.19 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.38 | CX Basic pKa: 3.97 | CX LogP: 3.84 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -1.82 |
| 1. Kamal A, Khan MN, Srinivasa Reddy K, Rohini K.. (2007) Synthesis of a new class of 2-anilino substituted nicotinyl arylsulfonylhydrazides as potential anticancer and antibacterial agents., 15 (2): [PMID:17097292] [10.1016/j.bmc.2006.10.027] |
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