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ID: ALA4244422
Max Phase: Preclinical
Molecular Formula: C21H32O2
Molecular Weight: 316.49
Molecule Type: Small molecule
Associated Items:
ID: ALA4244422
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(C)CCCC(C)(C)[C@H]1C2
Standard InChI: InChI=1S/C21H32O2/c1-5-6-7-9-15-12-17(22)16-14-19-20(2,3)10-8-11-21(19,4)23-18(16)13-15/h12-13,19,22H,5-11,14H2,1-4H3/t19-,21-/m1/s1
Standard InChI Key: KPTGTVLDBMVBEX-TZIWHRDSSA-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: 9.87 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 6.44 |
Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 2.26 |
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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