ID: ALA4103943
Chembl Id: CHEMBL4103943
PubChem CID: 137658270
Max Phase: Preclinical
Molecular Formula: C16H17NO2S2
Molecular Weight: 319.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(/C=C2\SC(=S)N(CCC(C)=O)C2=O)cc1
Standard InChI: InChI=1S/C16H17NO2S2/c1-3-12-4-6-13(7-5-12)10-14-15(19)17(16(20)21-14)9-8-11(2)18/h4-7,10H,3,8-9H2,1-2H3/b14-10-
Standard InChI Key: PSWHNTDJIRHQIB-UVTDQMKNSA-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: 319.45 | Molecular Weight (Monoisotopic): 319.0701 | AlogP: 3.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -1.59 |
| 1. (2011) Low molecular weight MYC-MAX inhibitors, |
Source(1):
