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ID: ALA2420756
Max Phase: Preclinical
Molecular Formula: C22H17ClN2S2
Molecular Weight: 408.98
Molecule Type: Small molecule
Associated Items:
ID: ALA2420756
Max Phase: Preclinical
Molecular Formula: C22H17ClN2S2
Molecular Weight: 408.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1
Standard InChI: InChI=1S/C22H17ClN2S2/c23-15-11-9-14(10-12-15)13-24-21-20(16-5-1-3-7-18(16)26-21)22-25-17-6-2-4-8-19(17)27-22/h2,4,6,8-13H,1,3,5,7H2/b24-13+
Standard InChI Key: OQXHJJXTCWHRGN-ZMOGYAJESA-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: 408.98 | Molecular Weight (Monoisotopic): 408.0522 | AlogP: 7.31 | #Rotatable Bonds: 3 |
Polar Surface Area: 25.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 1.60 | CX LogP: 8.15 | CX LogD: 8.15 |
Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -1.93 |
1. Ke S, Wei Y, Yang Z, Wang K, Liang Y, Shi L.. (2013) Novel cycloalkylthiophene-imine derivatives bearing benzothiazole scaffold: synthesis, characterization and antiviral activity evaluation., 23 (18): [PMID:23920438] [10.1016/j.bmcl.2013.07.023] |
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