ID: ALA2368691

Max Phase: Preclinical

Molecular Formula: C26H33N3O16P2

Molecular Weight: 705.50

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](CNCc4cccc5ccccc45)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1

Standard InChI:  InChI=1S/C26H33N3O16P2/c30-18-8-9-29(26(36)28-18)24-22(34)20(32)17(42-24)12-41-46(37,38)45-47(39,40)44-25-23(35)21(33)19(31)16(43-25)11-27-10-14-6-3-5-13-4-1-2-7-15(13)14/h1-9,16-17,19-25,27,31-35H,10-12H2,(H,37,38)(H,39,40)(H,28,30,36)/t16-,17+,19-,20+,21-,22+,23-,24+,25+/m0/s1

Standard InChI Key:  LLNDZYDGHYVOBO-QIUAJBRQSA-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: 705.50

Molecular Weight (Monoisotopic): 705.1336

AlogP: -1.84

#Rotatable Bonds: 12

Polar Surface Area: 288.79

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: 8.47

CX LogP: -3.38

CX LogD: -5.58

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.09

Np Likeness Score: 0.76

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