ID: ALA4086023
Chembl Id: CHEMBL4086023
Cas Number: 432531-30-1
PubChem CID: 1208944
Max Phase: Preclinical
Molecular Formula: C15H13NO2S
Molecular Weight: 271.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCN1C(=O)S/C(=C/c2ccc(CC)cc2)C1=O
Standard InChI: InChI=1S/C15H13NO2S/c1-3-9-16-14(17)13(19-15(16)18)10-12-7-5-11(4-2)6-8-12/h1,5-8,10H,4,9H2,2H3/b13-10+
Standard InChI Key: ZDBVCCLULQKRKW-JLHYYAGUSA-N
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| 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 |
| 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 |
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| Molecular Weight: 271.34 | Molecular Weight (Monoisotopic): 271.0667 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: -1.83 |
| 1. (2011) Low molecular weight MYC-MAX inhibitors, |
Source(1):
