ID: ALA3245915
Max Phase: Preclinical
Molecular Formula: C18H11ClN2O2S
Molecular Weight: 354.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(N=C=S)cc1Cl)c1ccc2ccccc2c1O
Standard InChI: InChI=1S/C18H11ClN2O2S/c19-15-9-12(20-10-24)6-8-16(15)21-18(23)14-7-5-11-3-1-2-4-13(11)17(14)22/h1-9,22H,(H,21,23)
Standard InChI Key: KCFHCMVMIBEPIJ-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: 354.82 | Molecular Weight (Monoisotopic): 354.0230 | AlogP: 5.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.54 | CX Basic pKa: | CX LogP: 5.38 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -1.24 |
| 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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