ID: ALA511969
Max Phase: Preclinical
Molecular Formula: C17H16N2O2S2
Molecular Weight: 344.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2csc(NS(=O)(=O)c3ccccc3)n2)c(C)c1
Standard InChI: InChI=1S/C17H16N2O2S2/c1-12-8-9-15(13(2)10-12)16-11-22-17(18-16)19-23(20,21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)
Standard InChI Key: ULLQJLDMRLWVHC-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: 344.46 | Molecular Weight (Monoisotopic): 344.0653 | AlogP: 4.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.74 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -2.02 |
| 1. Qiu XL, Li G, Wu G, Zhu J, Zhou L, Chen PL, Chamberlin AR, Lee WH.. (2009) Synthesis and biological evaluation of a series of novel inhibitor of Nek2/Hec1 analogues., 52 (6): [PMID:19243176] [10.1021/jm8015969] |
| 2. Zheng S, Zhong Q, Xi Y, Mottamal M, Zhang Q, Schroeder RL, Sridhar J, He L, McFerrin H, Wang G.. (2014) Modification and biological evaluation of thiazole derivatives as novel inhibitors of metastatic cancer cell migration and invasion., 57 (15): [PMID:25007006] [10.1021/jm500724x] |
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