ID: ALA2368686

Max Phase: Preclinical

Molecular Formula: C32H44N2O20P2

Molecular Weight: 838.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn([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]3OCCOCCOCCOCc3ccc4ccccc4c3)[C@@H](O)[C@H]2O)c(=O)[nH]1

Standard InChI:  InChI=1S/C32H44N2O20P2/c35-16-22-25(37)27(39)29(49-14-13-47-10-9-46-11-12-48-17-19-5-6-20-3-1-2-4-21(20)15-19)31(52-22)53-56(44,45)54-55(42,43)50-18-23-26(38)28(40)30(51-23)34-8-7-24(36)33-32(34)41/h1-8,15,22-23,25-31,35,37-40H,9-14,16-18H2,(H,42,43)(H,44,45)(H,33,36,41)/t22-,23+,25-,26+,27-,28+,29-,30+,31+/m0/s1

Standard InChI Key:  CDKMUCHXKYLFSW-OXAWKINHSA-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: 838.65

Molecular Weight (Monoisotopic): 838.1963

AlogP: -1.37

#Rotatable Bonds: 21

Polar Surface Area: 313.68

Molecular Species: ACID

HBA: 19

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.73

CX Basic pKa:

CX LogP: -1.78

CX LogD: -6.53

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.05

Np Likeness Score: 0.86

References

1. Takaya K, Nagahori N, Kurogochi M, Furuike T, Miura N, Monde K, Lee YC, Nishimura S..  (2005)  Rational design, synthesis, and characterization of novel inhibitors for human beta1,4-galactosyltransferase.,  48  (19): [PMID:16162007] [10.1021/jm0504297]

Source

Source(1):

• Scientific Literature