NA

ID: ALA3742182

Chembl Id: CHEMBL3742182

PubChem CID: 127041758

Max Phase: Preclinical

Molecular Formula: C33H30O10S

Molecular Weight: 618.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H30O10S/c1-18-23(43-44(35,36)37)16-25-27(30(18)39-3)29-28-26(42-33(41-25,32(29)34)20-12-8-5-9-13-20)17-24(38-2)21-14-15-22(40-31(21)28)19-10-6-4-7-11-19/h4-13,16-17,22,29,32,34H,14-15H2,1-3H3,(H,35,36,37)/t22-,29+,32+,33-/m0/s1

Standard InChI Key:  BMQYMRBEIXUJDU-OYFNQGBZSA-N

Alternative Forms

1. Parent:

   

   ALA3742182

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 618.66

Molecular Weight (Monoisotopic): 618.1560

AlogP: 5.39

#Rotatable Bonds: 6

Polar Surface Area: 129.98

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.27

CX Basic pKa:

CX LogP: 4.19

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: 1.52

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

Source(1):

• Scientific Literature