| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3127425
Max Phase: Preclinical
Molecular Formula: C15H16N4O2S
Molecular Weight: 316.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=S)NNC(=O)c2ccncc2)cc1
Standard InChI: InChI=1S/C15H16N4O2S/c1-2-21-13-5-3-12(4-6-13)17-15(22)19-18-14(20)11-7-9-16-10-8-11/h3-10H,2H2,1H3,(H,18,20)(H2,17,19,22)
Standard InChI Key: AISPHXOMYOXRCX-UHFFFAOYSA-N
Associated Targets(non-human)
Candida 1648 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida parapsilosis 8521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida tropicalis 8381 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 316.39 | Molecular Weight (Monoisotopic): 316.0994 | AlogP: 2.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 3.19 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -2.21 |
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):