ID: ALA5270891

Max Phase: Preclinical

Molecular Formula: C32H38O6

Molecular Weight: 518.65

Representations

Canonical SMILES:  CC(C)=CCC1=C2O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(CC=C(C)C)C5=O)C(=O)[C@@H]2C(O)C2=C1OC(C)C=C2

Standard InChI:  InChI=1S/C32H38O6/c1-16(2)8-10-21-27-20(11-9-18(5)36-27)25(33)24-26(34)22-14-19-15-23-30(6,7)38-31(29(19)35,13-12-17(3)4)32(22,23)37-28(21)24/h8-9,11-12,14,18-19,23-25,33H,10,13,15H2,1-7H3/t18?,19-,23+,24+,25?,31+,32-/m1/s1

Standard InChI Key:  YDUPJNZXDMDRTG-WMNNOGRRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 518.65

Molecular Weight (Monoisotopic): 518.2668

AlogP: 5.20

#Rotatable Bonds: 4

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.58

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.52

Np Likeness Score: 3.05

References

1. Santos CMM, Freitas M, Fernandes E..  (2018)  A comprehensive review on xanthone derivatives as α-glucosidase inhibitors.,  157  [PMID:30282319] [10.1016/j.ejmech.2018.07.073]

Source

Source(1):

• Scientific Literature