ID: ALA3942872
Chembl Id: CHEMBL3942872
PubChem CID: 58602384
Max Phase: Preclinical
Molecular Formula: C22H19NO3S
Molecular Weight: 377.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C[C@H](Sc2ccc3ccccc3c2)[C@H](NC(=O)Oc2ccccc2)C1
Standard InChI: InChI=1S/C22H19NO3S/c24-17-13-20(23-22(25)26-18-8-2-1-3-9-18)21(14-17)27-19-11-10-15-6-4-5-7-16(15)12-19/h1-12,20-21H,13-14H2,(H,23,25)/t20-,21+/m1/s1
Standard InChI Key: CREDABNJIPJMOM-RTWAWAEBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 377.47 | Molecular Weight (Monoisotopic): 377.1086 | AlogP: 4.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.44 |
| 1. (2004) Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, |
Source(1):
