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ID: ALA2418968
Max Phase: Preclinical
Molecular Formula: C15H15ClN4OS
Molecular Weight: 334.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(S)(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccncc1
Standard InChI: InChI=1S/C15H15ClN4OS/c16-13-3-1-11(2-4-13)5-8-15(17,22)20-19-14(21)12-6-9-18-10-7-12/h1-10,20,22H,17H2,(H,19,21)/b8-5+
Standard InChI Key: FDHCZUVBMJWIDW-VMPITWQZSA-N
Associated Targets(Human)
HCT-8 3484 Activities
Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
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Enterococcus faecalis 29875 Activities
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Pseudomonas putida 467 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Proteus mirabilis 3894 Activities
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Morganella morganii 1291 Activities
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Citrobacter koseri 193 Activities
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Enterobacter cloacae 7976 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus hominis 482 Activities
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Mycobacterium tuberculosis 203094 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 334.83 | Molecular Weight (Monoisotopic): 334.0655 | AlogP: 2.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.43 | CX Basic pKa: 5.09 | CX LogP: 2.66 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.38 | Np Likeness Score: -0.81 |
References
| 1. Matei L, Bleotu C, Baciu I, Draghici C, Ionita P, Paun A, Chifiriuc MC, Sbarcea A, Zarafu I.. (2013) Synthesis and bioevaluation of some new isoniazid derivatives., 21 (17): [PMID:23823011] [10.1016/j.bmc.2013.06.013] |
Source
Source(1):