ID: ALA1393848
Chembl Id: CHEMBL1393848
PubChem CID: 1271512
Max Phase: Preclinical
Molecular Formula: C14H17N3O4S2
Molecular Weight: 355.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCOCC3)sc2c1
Standard InChI: InChI=1S/C14H17N3O4S2/c1-23(19,20)10-2-3-11-12(8-10)22-14(15-11)16-13(18)9-17-4-6-21-7-5-17/h2-3,8H,4-7,9H2,1H3,(H,15,16,18)
Standard InChI Key: VFWLTERDEYTHEO-UHFFFAOYSA-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: 355.44 | Molecular Weight (Monoisotopic): 355.0660 | AlogP: 0.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.76 | CX Basic pKa: 3.04 | CX LogP: 0.55 | CX LogD: 0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -3.10 |
| 1. PubChem BioAssay data set, |
Source(1):
