Paspaline B

ID: ALA4456894

Chembl Id: CHEMBL4456894

Cas Number: 173268-84-3

PubChem CID: 10342949

Max Phase: Preclinical

Molecular Formula: C28H37NO3

Molecular Weight: 435.61

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1

Standard InChI:  InChI=1S/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3/t17-,21+,22-,23-,26-,27+,28+/m0/s1

Standard InChI Key:  AYNSNFZADBZRGD-QEXKWOBCSA-N

Alternative Forms

  1. Parent:

    ALA4456894

    Paspaline B

Associated Targets(Human)

DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SGC-7901 (2773 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 435.61Molecular Weight (Monoisotopic): 435.2773AlogP: 5.31#Rotatable Bonds: 2
Polar Surface Area: 62.32Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 4.67CX LogD: 4.67
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.63Np Likeness Score: 2.61

References

1. Zhou LM, Kong FD, Fan P, Ma QY, Xie QY, Li JH, Zheng HZ, Zheng ZH, Yuan JZ, Dai HF, Luo DQ, Zhao YX..  (2019)  Indole-Diterpenoids with Protein Tyrosine Phosphatase Inhibitory Activities from the Marine-Derived Fungus Penicillium sp. KFD28.,  82  (9): [PMID:31469560] [10.1021/acs.jnatprod.9b00620]

Source