ID: ALA4099047

Max Phase: Preclinical

Molecular Formula: C32H51NO9

Molecular Weight: 593.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1[C@@H](O)[C@H](OC)[C@@H](C)O[C@H]1N(OC)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1

Standard InChI:  InChI=1S/C32H51NO9/c1-17-27(38-4)26(36)28(39-5)29(42-17)33(40-6)20-9-11-30(2)19(14-20)7-8-22-23(30)15-24(34)31(3)21(10-12-32(22,31)37)18-13-25(35)41-16-18/h13,17,19-24,26-29,34,36-37H,7-12,14-16H2,1-6H3/t17-,19-,20-,21-,22-,23+,24-,26+,27-,28-,29-,30+,31+,32+/m1/s1

Standard InChI Key:  TZHIQTHPCJEWOT-HEXWDTNDSA-N

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

Properties

Molecular Weight: 593.76

Molecular Weight (Monoisotopic): 593.3564

AlogP: 2.58

#Rotatable Bonds: 6

Polar Surface Area: 127.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.85

CX Basic pKa:

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: 2.45

References

1. Wang DD, Li XS, Bao YZ, Liu J, Zhang XK, Yao XS, Sun XL, Tang JS..  (2017)  Synthesis of MeON-neoglycosides of digoxigenin with 6-deoxy- and 2,6-dideoxy-d-glucose derivatives and their anticancer activity.,  27  (15): [PMID:28633895] [10.1016/j.bmcl.2017.06.008]

Source

Source(1):

• Scientific Literature