ID: ALA472887
Chembl Id: CHEMBL472887
Cas Number: 18977-33-8
PubChem CID: 1714173
Product Number: B132047
Max Phase: Preclinical
Molecular Formula: C24H26O5
Molecular Weight: 394.47
Molecule Type: Small molecule
Associated Items:
Synonyms: Go-Y032 | 18977-33-8|2,6-bis(3,4-dimethoxybenzylidene)cyclohexanone|2,6-Bis-(3,4-dimethoxyphenylmethylene)cyclohexanone|(2E,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]cyclohexan-1-one|(2E,6E)-2,6-bis(3,4-dimethoxybenzylidene)cyclohexanone|Cyclohexanone, 2,6-bis[(3,4-dimethoxyphenyl)methylene]-|Go-Y032|CHEMBL472887|SCHEMBL19050165|SMSF0004777|NSC751465|AKOS000576017|CB08665|NSC-751465|BIM-0006420.P001|UNM000000682001|AE-842/31984020|2,6-Bis-(3,4-dimethoxyphenylmethylene)-cyclohexanone
Canonical SMILES: COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C24H26O5/c1-26-20-10-8-16(14-22(20)28-3)12-18-6-5-7-19(24(18)25)13-17-9-11-21(27-2)23(15-17)29-4/h8-15H,5-7H2,1-4H3/b18-12+,19-13+
Standard InChI Key: YOTDZZKBJHGVNA-KLCVKJMQSA-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 |
| 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: 394.47 | Molecular Weight (Monoisotopic): 394.1780 | AlogP: 4.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.13 |
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