ID: ALA2070377

Max Phase: Preclinical

Molecular Formula: C22H30N2O18P2

Molecular Weight: 672.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1

Standard InChI:  InChI=1S/C22H30N2O18P2/c1-37-10-4-2-9(3-5-10)11-6-24(22(32)23-19(11)31)20-17(29)15(27)13(39-20)8-38-43(33,34)42-44(35,36)41-21-18(30)16(28)14(26)12(7-25)40-21/h2-6,12-18,20-21,25-30H,7-8H2,1H3,(H,33,34)(H,35,36)(H,23,31,32)/t12-,13-,14+,15-,16+,17-,18-,20-,21-/m1/s1

Standard InChI Key:  PVCZKCNYRRPCHI-QQNRHZFDSA-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: 672.43

Molecular Weight (Monoisotopic): 672.0969

AlogP: -3.12

#Rotatable Bonds: 11

Polar Surface Area: 306.22

Molecular Species: ACID

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.73

CX Basic pKa:

CX LogP: -3.49

CX LogD: -8.24

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: 1.10

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