| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA420050
Max Phase: Preclinical
Molecular Formula: C11H17N5S
Molecular Weight: 251.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNc1ccc(/C=N/N=C(/N)S)nc1
Standard InChI: InChI=1S/C11H17N5S/c1-2-3-6-13-9-4-5-10(14-7-9)8-15-16-11(12)17/h4-5,7-8,13H,2-3,6H2,1H3,(H3,12,16,17)/b15-8+
Standard InChI Key: ZJGBIESORXEYNR-OVCLIPMQSA-N
Associated Targets(Human)
Ribonucleoside-diphosphate reductase M2 chain 14 Activities
Associated Targets(non-human)
L1210 27553 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 251.36 | Molecular Weight (Monoisotopic): 251.1205 | AlogP: 1.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.66 | CX Basic pKa: 3.64 | CX LogP: 2.02 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.24 | Np Likeness Score: -1.57 |
References
| 1. Liu MC, Lin TS, Cory JG, Cory AH, Sartorelli AC.. (1996) Synthesis and biological activity of 3- and 5-amino derivatives of pyridine-2-carboxaldehyde thiosemicarbazone., 39 (13): [PMID:8691457] [10.1021/jm9600454] |
Source
Source(1):