ID: ALA5268429

Max Phase: Preclinical

Molecular Formula: C37H44O6

Molecular Weight: 584.75

Representations

Canonical SMILES:  C=C(C)/C=C/[C@]1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(CC=C(C)C)C5=O)C(=O)[C@@H]1C2O

Standard InChI:  InChI=1S/C37H44O6/c1-20(2)10-11-25-31-24(14-16-35(9,41-31)15-12-21(3)4)29(38)28-30(39)26-18-23-19-27-34(7,8)43-36(33(23)40,17-13-22(5)6)37(26,27)42-32(25)28/h10,12-16,18,23,27-29,38H,3,11,17,19H2,1-2,4-9H3/b15-12+/t23-,27+,28+,29?,35-,36+,37-/m1/s1

Standard InChI Key:  KJZDHWJJMOTXDN-SFQHMDSXSA-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: 584.75

Molecular Weight (Monoisotopic): 584.3138

AlogP: 6.71

#Rotatable Bonds: 6

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: 5.12

CX LogD: 5.12

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: 2.78

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