ID: ALA2070378

Max Phase: Preclinical

Molecular Formula: C22H30N2O17P2S

Molecular Weight: 688.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=Cc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CC[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)s1

Standard InChI:  InChI=1S/C22H30N2O17P2S/c25-6-9-1-2-14(44-9)10-5-24(22(33)23-20(10)32)21-19(31)17(29)13(40-21)8-38-43(36,37)41-42(34,35)4-3-11-15(27)18(30)16(28)12(7-26)39-11/h1-2,5-6,11-13,15-19,21,26-31H,3-4,7-8H2,(H,34,35)(H,36,37)(H,23,32,33)/t11-,12-,13-,15+,16+,17-,18-,19-,21-/m1/s1

Standard InChI Key:  ZQWYKTYIVDEIFG-QTTXJACTSA-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: 688.49

Molecular Weight (Monoisotopic): 688.0740

AlogP: -2.75

#Rotatable Bonds: 12

Polar Surface Area: 304.83

Molecular Species: ACID

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.96

CX Basic pKa:

CX LogP: -3.70

CX LogD: -8.31

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: 0.79

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