(4aS,6aS,6bR,8aR,13aR,13bR,15bS)-11-(2-aminoethyl)-2,2,6a,6b,9,9,13a-heptamethyl-1,2,3,4,5,6,6a,6b,7,8,8a,9,11,13,13a,13b,14,15b-octadecahydro-4aH-chryseno[1,2-f]indazole-4a-carboxylic acid hydrochloride

ID: ALA5273423

Max Phase: Preclinical

Molecular Formula: C33H52ClN3O2

Molecular Weight: 521.79

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(CCN)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl

Standard InChI:  InChI=1S/C33H51N3O2.ClH/c1-28(2)12-14-33(27(37)38)15-13-31(6)22(23(33)19-28)8-9-25-30(5)18-21-20-36(17-16-34)35-26(21)29(3,4)24(30)10-11-32(25,31)7;/h8,20,23-25H,9-19,34H2,1-7H3,(H,37,38);1H/t23-,24-,25+,30-,31+,32+,33-;/m0./s1

Standard InChI Key:  NUMAZZJNNOCPBY-IOFMUGTRSA-N

Molfile:  

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M  END

Associated Targets(non-human)

RAW264.7 (28094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Macrophage (291 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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

Calculated Properties

Molecular Weight: 521.79Molecular Weight (Monoisotopic): 521.3981AlogP: 6.74#Rotatable Bonds: 3
Polar Surface Area: 81.14Molecular Species: ZWITTERIONHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.42CX Basic pKa: 9.64CX LogP: 4.34CX LogD: 4.34
Aromatic Rings: 1Heavy Atoms: 38QED Weighted: 0.43Np Likeness Score: 2.30

References

1. Yu Y, Yuan W, Yuan J, Wei W, He Q, Zhang X, He S, Yang C..  (2023)  Synthesis and biological evaluation of pyrazole-fused oleanolic acid derivatives as novel inhibitors of inflammatory and osteoclast differentiation.,  80  [PMID:36701870] [10.1016/j.bmc.2023.117177]

Source