| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4785055
Max Phase: Preclinical
Molecular Formula: C15H12N4S
Molecular Weight: 280.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cnc2c(c1)CC/C2=N\Nc1nc2ccccc2s1
Standard InChI: InChI=1S/C15H12N4S/c1-2-6-13-11(5-1)17-15(20-13)19-18-12-8-7-10-4-3-9-16-14(10)12/h1-6,9H,7-8H2,(H,17,19)/b18-12+
Standard InChI Key: QPWOORSXXPGRNW-LDADJPATSA-N
Associated Targets(Human)
KMS-11 183 Activities
KG-1a 249 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HeLa 62764 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: Unknown | 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: 280.36 | Molecular Weight (Monoisotopic): 280.0783 | AlogP: 3.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: 3.31 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.62 |
References
| 1. Chen G,Niu C,Yi J,Sun L,Cao H,Fang Y,Jin T,Li Y,Lou C,Kang J,Wei W,Zhu J. (2019) Novel Triapine Derivative Induces Copper-Dependent Cell Death in Hematopoietic Cancers., 62 (6.0): [PMID:30835473] [10.1021/acs.jmedchem.8b01996] |
Source
Source(1):