ID: ALA1892912
Chembl Id: CHEMBL1892912
PubChem CID: 135787507
Max Phase: Preclinical
Molecular Formula: C17H12N2O4S
Molecular Weight: 340.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(C(=O)OCc2nc(O)c3sccc3n2)oc2ccccc12
Standard InChI: InChI=1S/C17H12N2O4S/c1-9-10-4-2-3-5-12(10)23-14(9)17(21)22-8-13-18-11-6-7-24-15(11)16(20)19-13/h2-7H,8H2,1H3,(H,18,19,20)
Standard InChI Key: GZTGUEQJPQZFNM-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: 340.36 | Molecular Weight (Monoisotopic): 340.0518 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.98 | CX Basic pKa: ┄ | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -1.58 |
| 1. PubChem BioAssay data set, |
Source(1):
