ID: ALA595538

Max Phase: Preclinical

Molecular Formula: C26H45NO21

Molecular Weight: 707.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1

Standard InChI Key:  AXQLFFDZXPOFPO-UNTPKZLMSA-N

Molecule Features

Natural Product: Yes

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: 707.63

Molecular Weight (Monoisotopic): 707.2484

AlogP: -9.61

#Rotatable Bonds: 11

Polar Surface Area: 356.70

Molecular Species: NEUTRAL

HBA: 21

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.17

CX Basic pKa:

CX LogP: -8.53

CX LogD: -8.53

Aromatic Rings: 0

Heavy Atoms: 48

QED Weighted: 0.09

Np Likeness Score: 1.27

References

1. Liu XW, Xia C, Li L, Guan WY, Pettit N, Zhang HC, Chen M, Wang PG..  (2009)  Characterization and synthetic application of a novel beta1,3-galactosyltransferase from Escherichia coli O55:H7.,  17  (14): [PMID:19560364] [10.1016/j.bmc.2009.06.005]

Source

Source(1):

• Scientific Literature