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SID26736098
ID: ALA1525435
Chembl Id: CHEMBL1525435
PubChem CID: 16749989
Max Phase: Preclinical
Molecular Formula: C19H18N2O2S
Molecular Weight: 338.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(c1cccc(-n2sc3ccccc3c2=O)c1)N1CCCCC1
Standard InChI: InChI=1S/C19H18N2O2S/c22-18(20-11-4-1-5-12-20)14-7-6-8-15(13-14)21-19(23)16-9-2-3-10-17(16)24-21/h2-3,6-10,13H,1,4-5,11-12H2
Standard InChI Key: BVZDVZBFUGVIRK-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 338.43 | Molecular Weight (Monoisotopic): 338.1089 | AlogP: 3.68 | #Rotatable Bonds: 2 |
Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.39 | CX LogD: 3.39 |
Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.43 |
References
1. PubChem BioAssay data set, |