ID: ALA4250070
Chembl Id: CHEMBL4250070
PubChem CID: 10624283
Max Phase: Preclinical
Molecular Formula: C31H36O4
Molecular Weight: 472.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)C(=O)c1c(O)ccc(O)c1C4=O
Standard InChI: InChI=1S/C31H36O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-19-8-9-21-26(20(19)14-15-31(22,23)5)30(35)28-25(33)13-12-24(32)27(28)29(21)34/h6-9,12-13,16-18,22-23,32-33H,10-11,14-15H2,1-5H3/b7-6+/t17-,18+,22+,23-,31+/m0/s1
Standard InChI Key: YYSOKJHWPBEEQP-MWVYOKBESA-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 |
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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: 472.63 | Molecular Weight (Monoisotopic): 472.2614 | AlogP: 6.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.48 | CX Basic pKa: ┄ | CX LogP: 8.93 | CX LogD: 8.89 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: 2.18 |
| 1. Choudhary S, Singh PK, Verma H, Singh H, Silakari O.. (2018) Success stories of natural product-based hybrid molecules for multi-factorial diseases., 151 [PMID:29605809] [10.1016/j.ejmech.2018.03.057] |
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