ID: ALA538431
Chembl Id: CHEMBL538431
PubChem CID: 45271261
Max Phase: Preclinical
Molecular Formula: C29H24F3N5O4S
Molecular Weight: 595.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C29H24F3N5O4S/c1-41-26-9-5-4-8-23(26)35-27(38)18-10-15-25-24(16-18)36-28(34-20-11-13-21(14-12-20)42(33,39)40)37(25)17-19-6-2-3-7-22(19)29(30,31)32/h2-16H,17H2,1H3,(H,34,36)(H,35,38)(H2,33,39,40)
Standard InChI Key: UTFVVBSUUOGWKT-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: 595.60 | Molecular Weight (Monoisotopic): 595.1501 | AlogP: 5.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.72 | CX Basic pKa: 5.34 | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -1.81 |
| 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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