ID: ALA4242719

Max Phase: Preclinical

Molecular Formula: C21H32O2

Molecular Weight: 316.49

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(Human)

Vanilloid receptor 8273 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Transient receptor potential cation channel, subfamily V, member 3 20 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Transient receptor potential cation channel subfamily V member 2 148 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Transient receptor potential cation channel subfamily M member 8 889 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Transient receptor potential cation channel subfamily A member 1 1003 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Transient receptor potential cation channel subfamily V member 4 137 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 316.49Molecular Weight (Monoisotopic): 316.2402AlogP: 5.64#Rotatable Bonds: 4
Polar Surface Area: 29.46Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.74CX Basic pKa: CX LogP: 6.67CX LogD: 6.67
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.73Np Likeness Score: 1.96

References

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]

Source