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ID: ALA4242719
Max Phase: Preclinical
Molecular Formula: C21H32O2
Molecular Weight: 316.49
Molecule Type: Small molecule
Associated Items:
ID: ALA4242719
Max Phase: Preclinical
Molecular Formula: C21H32O2
Molecular Weight: 316.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@H](C)CCCC1(C)C
Standard InChI: InChI=1S/C21H32O2/c1-5-6-7-10-16-12-18(22)17-14-21(23-19(17)13-16)15(2)9-8-11-20(21,3)4/h12-13,15,22H,5-11,14H2,1-4H3/t15-,21-/m1/s1
Standard InChI Key: HMKNLZZEAWAZDQ-QVKFZJNVSA-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: 316.49 | Molecular Weight (Monoisotopic): 316.2402 | AlogP: 5.64 | #Rotatable Bonds: 4 |
Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 6.67 | CX LogD: 6.67 |
Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 1.96 |
1. Lopatriello A, Caprioglio D, Minassi A, Schiano Moriello A, Formisano C, De Petrocellis L, Appendino G, Taglialatela-Scafati O.. (2018) Iodine-mediated cyclization of cannabigerol (CBG) expands the cannabinoid biological and chemical space., 26 (15): [PMID:30077611] [10.1016/j.bmc.2018.07.044] |
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