ID: ALA4545307
Chembl Id: CHEMBL4545307
PubChem CID: 124108280
Max Phase: Preclinical
Molecular Formula: C15H14N4OS2
Molecular Weight: 330.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
Standard InChI: InChI=1S/C15H14N4OS2/c1-8(20)18-14-13(9-2-4-17-7-12(9)22-14)15-19-10-6-16-5-3-11(10)21-15/h3,5-6,17H,2,4,7H2,1H3,(H,18,20)
Standard InChI Key: BMPWUFXMSLHMMR-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: 330.44 | Molecular Weight (Monoisotopic): 330.0609 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.58 | CX Basic pKa: 8.43 | CX LogP: 1.84 | CX LogD: 0.77 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.85 |
| 1. (2018) Compounds for the modulation of myc activity, |
Source(1):
