ID: ALA4531883
Chembl Id: CHEMBL4531883
PubChem CID: 124120203
Max Phase: Preclinical
Molecular Formula: C15H14N4O2S2
Molecular Weight: 346.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Nc1sc2c(c1-c1nc3c[n+]([O-])ccc3s1)CCNC2
Standard InChI: InChI=1S/C15H14N4O2S2/c1-8(20)17-14-13(9-2-4-16-6-12(9)23-14)15-18-10-7-19(21)5-3-11(10)22-15/h3,5,7,16H,2,4,6H2,1H3,(H,17,20)
Standard InChI Key: RWXPATYSGUNJBG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 346.44 | Molecular Weight (Monoisotopic): 346.0558 | AlogP: 2.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.57 | CX Basic pKa: 8.42 | CX LogP: 0.58 | CX LogD: -0.49 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -1.75 |
| 1. (2018) Compounds for the modulation of myc activity, |
Source(1):
