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SID26736114
ID: ALA1474171
Chembl Id: CHEMBL1474171
PubChem CID: 16750005
Max Phase: Preclinical
Molecular Formula: C21H16N2O2S
Molecular Weight: 360.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NCc1ccccc1)c1ccccc1-n1sc2ccccc2c1=O
Standard InChI: InChI=1S/C21H16N2O2S/c24-20(22-14-15-8-2-1-3-9-15)16-10-4-6-12-18(16)23-21(25)17-11-5-7-13-19(17)26-23/h1-13H,14H2,(H,22,24)
Standard InChI Key: WBEYUVOYQVFGNU-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: 360.44 | Molecular Weight (Monoisotopic): 360.0932 | AlogP: 3.98 | #Rotatable Bonds: 4 |
Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.04 | CX LogD: 4.04 |
Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.16 |
References
1. PubChem BioAssay data set, |