ID: ALA1374927
Chembl Id: CHEMBL1374927
PubChem CID: 1352093
Max Phase: Preclinical
Molecular Formula: C21H14N2O2S
Molecular Weight: 358.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=C\C=C\c1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1
Standard InChI: InChI=1S/C21H14N2O2S/c22-12-17(8-4-7-15-5-2-1-3-6-15)21-23-18(13-26-21)16-9-10-19-20(11-16)25-14-24-19/h1-11,13H,14H2/b7-4+,17-8+
Standard InChI Key: RBGVCWQFQTWQLO-AQHRCUNFSA-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: 358.42 | Molecular Weight (Monoisotopic): 358.0776 | AlogP: 5.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.08 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.86 |
| 1. PubChem BioAssay data set, |
Source(1):
