ID: ALA564563
Chembl Id: CHEMBL564563
PubChem CID: 44127468
Max Phase: Preclinical
Molecular Formula: C30H35ClO5
Molecular Weight: 511.06
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOCOc1cc(C)c(-c2ccc(/C=C/C(=O)O)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C30H35ClO5/c1-19-9-28(36-18-35-8-7-34-2)26(30-15-21-10-22(16-30)12-23(11-21)17-30)14-25(19)24-5-3-20(13-27(24)31)4-6-29(32)33/h3-6,9,13-14,21-23H,7-8,10-12,15-18H2,1-2H3,(H,32,33)/b6-4+
Standard InChI Key: FVDNFTXROHQVTA-GQCTYLIASA-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 |
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| Molecular Weight: 511.06 | Molecular Weight (Monoisotopic): 510.2173 | AlogP: 6.88 | #Rotatable Bonds: 10 |
| Polar Surface Area: 64.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.83 | CX Basic pKa: ┄ | CX LogP: 7.11 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: 0.01 |
| 1. Pérez-Rodríguez S, Ortiz MA, Pereira R, Rodríguez-Barrios F, de Lera AR, Piedrafita FJ.. (2009) Highly twisted adamantyl arotinoids: synthesis, antiproliferative effects and RXR transactivation profiles., 44 (6): [PMID:19216008] [10.1016/j.ejmech.2009.01.011] |
| 2. García-Rodríguez J, Pérez-Rodríguez S, Ortiz MA, Pereira R, de Lera AR, Piedrafita FJ.. (2014) Inhibition of IκB kinase-β and IκB kinase-α by heterocyclic adamantyl arotinoids., 22 (4): [PMID:24457093] [10.1016/j.bmc.2014.01.006] |
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