ID: ALA4250940

Max Phase: Preclinical

Molecular Formula: C21H26N2O2

Molecular Weight: 338.45

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C[N+]12CCC[C@]34CC[C@@]5(Nc6ccccc6[C@]5(CC1)[C@H]32)[C@H](C(=O)[O-])C4

Standard InChI:  InChI=1S/C21H26N2O2/c1-23-11-4-7-19-8-9-21(15(13-19)17(24)25)20(10-12-23,18(19)23)14-5-2-3-6-16(14)22-21/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19+,20+,21+,23?/m0/s1

Standard InChI Key:  WHGVBUUDZLTMQW-SRRBXEMYSA-N

Associated Targets(Human)

T-cell line (174 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: 338.45Molecular Weight (Monoisotopic): 338.1994AlogP: 1.65#Rotatable Bonds: 1
Polar Surface Area: 52.16Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.48CX Basic pKa: 3.20CX LogP: -1.76CX LogD: -1.25
Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.79Np Likeness Score: 1.72

References

1. Zeng T, Wu XY, Yang SX, Lai WC, Shi SD, Zou Q, Liu Y, Li LM..  (2017)  Monoterpenoid Indole Alkaloids from Kopsia officinalis and the Immunosuppressive Activity of Rhazinilam.,  80  (4): [PMID:28218521] [10.1021/acs.jnatprod.6b00697]

Source