ID: ALA1807710
Chembl Id: CHEMBL1807710
PubChem CID: 56670156
Max Phase: Preclinical
Molecular Formula: C32H32N6O2S2
Molecular Weight: 596.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc4c(c3)CN(C)CC4)n2)s1
Standard InChI: InChI=1S/C32H32N6O2S2/c1-21(2)31-36-29(23-8-7-9-26(18-23)37-42(39,40)27-10-5-4-6-11-27)30(41-31)28-14-16-33-32(35-28)34-25-13-12-22-15-17-38(3)20-24(22)19-25/h4-14,16,18-19,21,37H,15,17,20H2,1-3H3,(H,33,34,35)
Standard InChI Key: KLEUWSFCKXAIKJ-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: 596.78 | Molecular Weight (Monoisotopic): 596.2028 | AlogP: 6.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.65 | CX Basic pKa: 8.36 | CX LogP: 6.00 | CX LogD: 5.76 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -1.44 |
| 1. Stellwagen JC, Adjabeng GM, Arnone MR, Dickerson SH, Han C, Hornberger KR, King AJ, Mook RA, Petrov KG, Rheault TR, Rominger CM, Rossanese OW, Smitheman KN, Waterson AG, Uehling DE.. (2011) Development of potent B-RafV600E inhibitors containing an arylsulfonamide headgroup., 21 (15): [PMID:21733693] [10.1016/j.bmcl.2011.06.021] |
| 2. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
| 3. Wells CI, Kapadia NR, Couñago RM, Drewry DH.. (2018) In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases., 9 (1): [PMID:30108900] [10.1039/C7MD00510E] |
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