Cytochalasin Z2

ID: ALA2253153

Chembl Id: CHEMBL2253153

PubChem CID: 76322839

Max Phase: Preclinical

Molecular Formula: C29H37NO5

Molecular Weight: 479.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)/C=C/[C@H](O)CCC1

Standard InChI:  InChI=1S/C29H37NO5/c1-19-8-6-12-23-17-22(18-31)20(2)27-25(16-21-10-4-3-5-11-21)30-28(34)29(23,27)35-26(33)15-14-24(32)13-7-9-19/h3-6,10-12,14-15,17,19-20,23-25,27,31-32H,7-9,13,16,18H2,1-2H3,(H,30,34)/b12-6+,15-14+/t19-,20+,23-,24+,25-,27-,29+/m0/s1

Standard InChI Key:  NRBGZVXIBNDMCT-GVENNPLOSA-N

Alternative Forms

  1. Parent:

    ALA2253153

    CYTOCHALASIN Z2

Associated Targets(non-human)

Cirsium arvense (30 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sonchus arvensis (14 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: 479.62Molecular Weight (Monoisotopic): 479.2672AlogP: 3.49#Rotatable Bonds: 3
Polar Surface Area: 95.86Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.14CX Basic pKa: CX LogP: 3.93CX LogD: 3.93
Aromatic Rings: 1Heavy Atoms: 35QED Weighted: 0.46Np Likeness Score: 2.49

References

1. Cimmino A, Andolfi A, Berestetskiy A, Evidente A..  (2008)  Production of phytotoxins by Phoma exigua var. exigua, a potential mycoherbicide against perennial thistles.,  56  (15): [PMID:18598037] [10.1021/jf8004178]

Source