ID: ALA2070375

Max Phase: Preclinical

Molecular Formula: C21H28N2O17P2

Molecular Weight: 642.40

Molecule Type: Small molecule

Representations

Synonyms (1): 5-Phenyl UDP-alpha-D-galactose
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc1-c1ccccc1

Standard InChI:  InChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1

Standard InChI Key:  MBQWFWCBPKCMTC-ATMROTIPSA-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: 642.40

Molecular Weight (Monoisotopic): 642.0863

AlogP: -3.13

#Rotatable Bonds: 10

Polar Surface Area: 296.99

Molecular Species: ACID

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.73

CX Basic pKa:

CX LogP: -3.33

CX LogD: -8.08

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: 1.15

References

1. Descroix K, Pesnot T, Yoshimura Y, Gehrke SS, Wakarchuk W, Palcic MM, Wagner GK..  (2012)  Inhibition of galactosyltransferases by a novel class of donor analogues.,  55  (5): [PMID:22356319] [10.1021/jm201154p]

Source

Source(1):

• Scientific Literature