ID: ALA552561
Max Phase: Preclinical
Molecular Formula: C15H12Cl4N4S
Molecular Weight: 385.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Clc1ccc(/C(Cn2ccnc2)=N\Nc2c(Cl)cccc2Cl)s1
Standard InChI: InChI=1S/C15H11Cl3N4S.ClH/c16-10-2-1-3-11(17)15(10)21-20-12(8-22-7-6-19-9-22)13-4-5-14(18)23-13;/h1-7,9,21H,8H2;1H/b20-12-;
Standard InChI Key: ABBHTBYIHZTISS-GRWWMUSUSA-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: 385.71 | Molecular Weight (Monoisotopic): 383.9770 | AlogP: 5.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.28 | CX Basic pKa: 6.74 | CX LogP: 5.32 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.47 | Np Likeness Score: -1.92 |
| 1. Dyer RL, Ellames GJ, Hamill BJ, Manley PW, Pope AM.. (1983) Synthesis of (E)-1-(5-chlorothien-2-yl)-2-(1H-imidazol-1-yl)ethanone 2,6-dichlorophenylhydrazone hydrochloride, a novel, orally active antifungal agent., 26 (3): [PMID:6298430] [10.1021/jm00357a023] |
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