ID: ALA2259935
Chembl Id: CHEMBL2259935
PubChem CID: 24816389
Max Phase: Preclinical
Molecular Formula: C19H17Cl2N3S
Molecular Weight: 390.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)c2nnsc2C(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H17Cl2N3S/c1-19(2)17(12-5-9-14(21)10-6-12)22-15(16-18(19)23-24-25-16)11-3-7-13(20)8-4-11/h3-10,15,17,22H,1-2H3
Standard InChI Key: ZQOFQBGTJUXQPW-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: 390.34 | Molecular Weight (Monoisotopic): 389.0520 | AlogP: 5.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.24 | CX LogP: 6.20 | CX LogD: 6.17 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.45 |
| 1. Gopalakrishnan M, Thanusu J, Kanagarajan V. (2007) Synthesis and biological evaluation of 5,7-diaryl-4,4-dimethyl-4,5,6,7-tetrahydropyridino[3,4-d]-1,2,3-thiadiazoles, 16 (7): [10.1007/s00044-007-9051-6] |
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