(1R,4aS,10aR,E)-9-(2-(Benzo[b]thiophene-2-carboxamido)ethoxyimino)-6-bromo-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

ID: ALA3747621

Chembl Id: CHEMBL3747621

PubChem CID: 127037962

Max Phase: Preclinical

Molecular Formula: C31H35BrN2O4S

Molecular Weight: 611.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNC(=O)c1cc2ccccc2s1

Standard InChI:  InChI=1S/C31H35BrN2O4S/c1-18(2)20-15-21-22(16-23(20)32)30(3)10-7-11-31(4,29(36)37)27(30)17-24(21)34-38-13-12-33-28(35)26-14-19-8-5-6-9-25(19)39-26/h5-6,8-9,14-16,18,27H,7,10-13,17H2,1-4H3,(H,33,35)(H,36,37)/b34-24+/t27-,30-,31-/m1/s1

Standard InChI Key:  NXZMHMBSUVLCKD-OVABTPIXSA-N

Alternative Forms

  1. Parent:

    ALA3747621

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Associated Targets(Human)

KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (435 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 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

Calculated Properties

Molecular Weight: 611.60Molecular Weight (Monoisotopic): 610.1501AlogP: 7.49#Rotatable Bonds: 7
Polar Surface Area: 87.99Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.67CX Basic pKa: 2.79CX LogP: 7.31CX LogD: 4.30
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.21Np Likeness Score: 0.25

References

1. Cui YM, Liu XL, Zhang WM, Lin HX, Ohwada T, Ido K, Sawada K..  (2016)  The synthesis and BK channel-opening activity of N-acylaminoalkyloxime derivatives of dehydroabietic acid.,  26  (2): [PMID:26707391] [10.1016/j.bmcl.2015.12.038]
2. Zhang WM, Yang T, Pan XY, Liu XL, Lin HX, Gao ZB, Yang CG, Cui YM..  (2017)  The synthesis and antistaphylococcal activity of dehydroabietic acid derivatives: modifications at C12 and C7.,  127  [PMID:27837995] [10.1016/j.ejmech.2016.11.002]

Source