ID: ALA2259934
Chembl Id: CHEMBL2259934
PubChem CID: 24816388
Max Phase: Preclinical
Molecular Formula: C21H23N3O2S
Molecular Weight: 381.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2NC(c3ccc(OC)cc3)C(C)(C)c3nnsc32)cc1
Standard InChI: InChI=1S/C21H23N3O2S/c1-21(2)19(14-7-11-16(26-4)12-8-14)22-17(18-20(21)23-24-27-18)13-5-9-15(25-3)10-6-13/h5-12,17,19,22H,1-4H3
Standard InChI Key: ZRAXYGBQUWQSFZ-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: 381.50 | Molecular Weight (Monoisotopic): 381.1511 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.32 | CX LogP: 4.67 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.22 |
| 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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