NA

ID: ALA3741370

Chembl Id: CHEMBL3741370

PubChem CID: 127041757

Max Phase: Preclinical

Molecular Formula: C40H34O8

Molecular Weight: 642.70

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@H]1c3c(cc(OC(=O)c4ccccc4)c(C)c3OC)O[C@@](c3ccccc3)(O2)[C@@H]1O

Standard InChI:  InChI=1S/C40H34O8/c1-23-29(46-39(42)25-15-9-5-10-16-25)21-31-33(36(23)44-3)35-34-32(48-40(47-31,38(35)41)26-17-11-6-12-18-26)22-30(43-2)27-19-20-28(45-37(27)34)24-13-7-4-8-14-24/h4-18,21-22,28,35,38,41H,19-20H2,1-3H3/t28-,35+,38+,40-/m0/s1

Standard InChI Key:  YSNLBEWMIHXHBB-PEYXVVDJSA-N

Alternative Forms

  1. Parent:

    ALA3741370

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Associated Targets(non-human)

AMY2 Pancreatic alpha-amylase (211 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: 642.70Molecular Weight (Monoisotopic): 642.2254AlogP: 7.43#Rotatable Bonds: 6
Polar Surface Area: 92.68Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.52CX Basic pKa: CX LogP: 8.65CX LogD: 8.65
Aromatic Rings: 5Heavy Atoms: 48QED Weighted: 0.15Np Likeness Score: 1.22

References

1. Toh ZS, Wang H, Yip YM, Lu Y, Lim BJ, Zhang D, Huang D..  (2015)  Phenolic group on A-ring is key for dracoflavan B as a selective noncompetitive inhibitor of α-amylase.,  23  (24): [PMID:26631440] [10.1016/j.bmc.2015.11.008]

Source