| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3127434
Max Phase: Preclinical
Molecular Formula: C17H15N7O3S2
Molecular Weight: 429.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccncc1
Standard InChI: InChI=1S/C17H15N7O3S2/c25-15(12-6-10-18-11-7-12)22-23-17(28)21-13-2-4-14(5-3-13)29(26,27)24-16-19-8-1-9-20-16/h1-11H,(H,22,25)(H,19,20,24)(H2,21,23,28)
Standard InChI Key: MZLJZAZGZPQJAL-UHFFFAOYSA-N
Associated Targets(non-human)
Candida 1648 Activities
Candida albicans 78123 Activities
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Candida parapsilosis 8521 Activities
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Candida tropicalis 8381 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: 429.49 | Molecular Weight (Monoisotopic): 429.0678 | AlogP: 1.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 138.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: 3.19 | CX LogP: 1.06 | CX LogD: 0.56 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -2.28 |
References
| 1. Bhat MA, Khan AA, Khan S, Al-Omar MA, Parvez MK, Al-Dosari MS, Al-Dhfyan A.. (2014) Synthesis and anti-Candidal activity of N-(4-aryl/cyclohexyl)-2-(pyridine-4-yl carbonyl) hydrazinecarbothioamide., 24 (5): [PMID:24513049] [10.1016/j.bmcl.2014.01.060] |
Source
Source(1):