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ID: ALA2296652
Max Phase: Preclinical
Molecular Formula: C21H24ClN5OS
Molecular Weight: 429.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccc(C)cc2)c2cc(Cl)ccc21
Standard InChI: InChI=1S/C21H24ClN5OS/c1-4-26(5-2)13-27-18-11-8-15(22)12-17(18)19(20(27)28)24-25-21(29)23-16-9-6-14(3)7-10-16/h6-12H,4-5,13H2,1-3H3,(H2,23,25,29)/b24-19+
Standard InChI Key: GXTXPEWXKZVWCT-LYBHJNIJSA-N
Associated Targets(Human)
HeLa 62764 Activities
CCRF-CEM 65223 Activities
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HEL 6614 Activities
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Associated Targets(non-human)
Felid alphaherpesvirus 1 460 Activities
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Feline infectious peritonitis virus 28 Activities
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L1210 27553 Activities
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MDCK 10148 Activities
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Candida albicans 78123 Activities
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Aspergillus niger 16508 Activities
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Salmonella typhi 4293 Activities
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Proteus vulgaris 5823 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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Influenza B virus 2113 Activities
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Influenza A virus H3N2 588 Activities
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Influenza A virus 11224 Activities
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Punta Toro virus 1491 Activities
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Coxsackievirus B4 2249 Activities
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Respirovirus muris 30 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Human respirovirus 3 1674 Activities
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Vero 26788 Activities
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Respiratory syncytial virus 3434 Activities
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Vesicular stomatitis virus 4460 Activities
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Human alphaherpesvirus 1 11089 Activities
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Vaccinia virus 4609 Activities
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Human alphaherpesvirus 2 4932 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 429.98 | Molecular Weight (Monoisotopic): 429.1390 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.11 | CX Basic pKa: 6.68 | CX LogP: 5.00 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -2.11 |
References
| 1. Karki SS, Kulkarni AA, Kumar S, Veliyath SK, De Clercq E, Balzarini J.. (2013) Synthesis and biological evaluation of 2-(5-substituted-1-((diethylamino)methyl)-2-oxoindolin-3-ylidene)-N-substituted-hydrazinecarbothioamides., 22 (4): [PMID:32214762] [10.1007/s00044-012-0184-x] |
Source
Source(1):