ID: ALA559627
Chembl Id: CHEMBL559627
PubChem CID: 45269595
Max Phase: Preclinical
Molecular Formula: C24H22F3N5O3S
Molecular Weight: 517.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C24H22F3N5O3S/c1-31(2)22(33)15-7-12-21-20(13-15)30-23(29-17-8-10-18(11-9-17)36(28,34)35)32(21)14-16-5-3-4-6-19(16)24(25,26)27/h3-13H,14H2,1-2H3,(H,29,30)(H2,28,34,35)
Standard InChI Key: ZGDGWVKORMETFB-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: 517.53 | Molecular Weight (Monoisotopic): 517.1395 | AlogP: 4.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.72 | CX Basic pKa: 5.55 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.99 |
| 1. Lahue BR, Ma Y, Shipps GW, Seghezzi W, Herbst R.. (2009) Substituted benzimidazoles: A novel chemotype for small molecule hKSP inhibitors., 19 (13): [PMID:19481450] [10.1016/j.bmcl.2009.05.040] |
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