ID: ALA455348
Chembl Id: CHEMBL455348
PubChem CID: 10364369
Max Phase: Preclinical
Molecular Formula: C26H36O4
Molecular Weight: 412.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cc(O)cc(CCC/C=C\CCCCCCCCCc2cc(O)cc(O)c2)c1
Standard InChI: InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h5,7,15-20,27-30H,1-4,6,8-14H2/b7-5-
Standard InChI Key: PFIQXUYXVYYERO-ALCCZGGFSA-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: 412.57 | Molecular Weight (Monoisotopic): 412.2614 | AlogP: 6.75 | #Rotatable Bonds: 14 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.06 | CX Basic pKa: ┄ | CX LogP: 8.27 | CX LogD: 8.26 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.20 | Np Likeness Score: 0.80 |
| 1. Deng JZ, Starck SR, Hecht SM.. (1999) bis-5-Alkylresorcinols from Panopsis rubescens that inhibit DNA polymerase beta., 62 (3): [PMID:10096862] [10.1021/np980522g] |
| 2. Niu W, Wu P, Chen F, Wang J, Shang X, Xu C.. (2017) Discovery of selective cystathionine β-synthase inhibitors by high-throughput screening with a fluorescent thiol probe., 8 (1): [PMID:30108705] [10.1039/C6MD00493H] |
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