ID: ALA3245936
Chembl Id: CHEMBL3245936
PubChem CID: 12481391
Max Phase: Preclinical
Molecular Formula: C18H8BrClN2O5
Molecular Weight: 447.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1oc2c(cc(Br)c3ccccc32)c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C18H8BrClN2O5/c19-13-8-12-16(11-4-2-1-3-10(11)13)27-18(24)21(17(12)23)14-6-5-9(20)7-15(14)22(25)26/h1-8H
Standard InChI Key: QPPXQLDTVMQPEM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 447.63 | Molecular Weight (Monoisotopic): 445.9305 | AlogP: 4.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.26 | Np Likeness Score: -0.88 |
| 1. Dubey SK, Singh AK, Singh H, Sharma S, Iyer RN, Katiyar JC, Goel P, Sen AB.. (1978) Synthesis of substituted 1-hydroxy-2-naphthanilides as potential cestodicidal agents., 21 (11): [PMID:722724] [10.1021/jm00209a020] |
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