ID: ALA2368684

Max Phase: Preclinical

Molecular Formula: C33H43N3O21P2

Molecular Weight: 879.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2ccc(COC(=O)COCCOCC(=O)NC[C@@H]3O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)cc2c1

Standard InChI:  InChI=1S/C33H43N3O21P2/c1-17-2-4-19-5-3-18(11-20(19)10-17)13-52-25(39)16-51-9-8-50-15-24(38)34-12-21-26(40)28(42)30(44)32(55-21)56-59(48,49)57-58(46,47)53-14-22-27(41)29(43)31(54-22)36-7-6-23(37)35-33(36)45/h2-7,10-11,21-22,26-32,40-44H,8-9,12-16H2,1H3,(H,34,38)(H,46,47)(H,48,49)(H,35,37,45)/t21-,22+,26-,27+,28-,29+,30-,31+,32+/m0/s1

Standard InChI Key:  HOJYPGNKUBGHDR-RMYPCDAUSA-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: 879.66

Molecular Weight (Monoisotopic): 879.1864

AlogP: -2.43

#Rotatable Bonds: 19

Polar Surface Area: 350.62

Molecular Species: ACID

HBA: 20

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.73

CX Basic pKa:

CX LogP: -2.65

CX LogD: -7.40

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: 0.44

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