ID: ALA3234420
Chembl Id: CHEMBL3234420
PubChem CID: 26227258
Max Phase: Preclinical
Molecular Formula: C28H36N4O4
Molecular Weight: 492.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NC3CCCCCCC3)cnc21
Standard InChI: InChI=1S/C28H36N4O4/c1-35-16-15-32-26(28(34)36-2)25(31-24(33)17-20-11-7-6-8-12-20)23-18-22(19-29-27(23)32)30-21-13-9-4-3-5-10-14-21/h6-8,11-12,18-19,21,30H,3-5,9-10,13-17H2,1-2H3,(H,31,33)
Standard InChI Key: SBMUSVUNEJRRMX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 492.62 | Molecular Weight (Monoisotopic): 492.2737 | AlogP: 5.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.41 | CX Basic pKa: 3.47 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.45 |
| 1. Wang T, Bisson WH, Mäser P, Scapozza L, Picard D.. (2014) Differences in conformational dynamics between Plasmodium falciparum and human Hsp90 orthologues enable the structure-based discovery of pathogen-selective inhibitors., 57 (6): [PMID:24580531] [10.1021/jm401801t] |
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