ID: ALA3276554
Chembl Id: CHEMBL3276554
Cas Number: 62450-33-3
PubChem CID: 5743549
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O4
Molecular Weight: 389.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(NC2CCCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C19H20ClN3O4/c20-12-6-9-18(24)15(10-12)19(25)22-14-7-8-16(17(11-14)23(26)27)21-13-4-2-1-3-5-13/h6-11,13,21,24H,1-5H2,(H,22,25)
Standard InChI Key: UBXDUTCFYOONBL-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: 389.84 | Molecular Weight (Monoisotopic): 389.1142 | AlogP: 4.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.39 | CX Basic pKa: 1.99 | CX LogP: 5.23 | CX LogD: 4.93 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.59 |
| 1. Singh H, Singh AK, Sharma S, Iyer RN, Srivastava OP.. (1977) Synthesis of 5-chloro-3'-nitro-4'-substituted salicylanilides, a new series of anthelmintic and antimicrobial agents., 20 (6): [PMID:874957] [10.1021/jm00216a017] |
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