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ID: ALA3127433
Max Phase: Preclinical
Molecular Formula: C13H11N5O3S
Molecular Weight: 317.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccncc1
Standard InChI: InChI=1S/C13H11N5O3S/c19-12(9-5-7-14-8-6-9)16-17-13(22)15-10-1-3-11(4-2-10)18(20)21/h1-8H,(H,16,19)(H2,15,17,22)
Standard InChI Key: VBCDRHBVTYSPEW-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: 317.33 | Molecular Weight (Monoisotopic): 317.0583 | AlogP: 1.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 3.19 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.45 | Np Likeness Score: -2.39 |
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):