NA

ID: ALA3740432

Chembl Id: CHEMBL3740432

PubChem CID: 127041446

Max Phase: Preclinical

Molecular Formula: C35H32O8

Molecular Weight: 580.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H32O8/c1-19-25(40-20(2)36)17-27-29(32(19)39-4)31-30-28(43-35(42-27,34(31)37)22-13-9-6-10-14-22)18-26(38-3)23-15-16-24(41-33(23)30)21-11-7-5-8-12-21/h5-14,17-18,24,31,34,37H,15-16H2,1-4H3/t24-,31+,34+,35-/m0/s1

Standard InChI Key:  UXSIAZVVBDVFMB-PZGNVZJDSA-N

Alternative Forms

1. Parent:

   

   ALA3740432

   ---

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: 580.63

Molecular Weight (Monoisotopic): 580.2097

AlogP: 6.13

#Rotatable Bonds: 5

Polar Surface Area: 92.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.52

CX Basic pKa:

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: 1.51

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