ID: ALA4524496

Max Phase: Preclinical

Molecular Formula: C37H63N5O23

Molecular Weight: 945.92

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](OCCCCCCN=[N+]=[N-])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C37H63N5O23/c1-14-23(50)26(53)27(54)34(59-14)63-31-22(41-16(3)47)33(58-9-7-5-4-6-8-39-42-38)61-20(13-45)29(31)62-35-28(55)32(25(52)19(12-44)60-35)65-37(36(56)57)10-17(48)21(40-15(2)46)30(64-37)24(51)18(49)11-43/h14,17-35,43-45,48-55H,4-13H2,1-3H3,(H,40,46)(H,41,47)(H,56,57)/t14-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,37-/m0/s1

Standard InChI Key:  SSDWIFFXWCGHDN-KNENCGRQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 945.92

Molecular Weight (Monoisotopic): 945.3914

AlogP: -6.33

#Rotatable Bonds: 22

Polar Surface Area: 440.63

Molecular Species: ACID

HBA: 23

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.20

CX Basic pKa:

CX LogP: -5.88

CX LogD: -9.48

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.02

Np Likeness Score: 1.31

References

1. Wu HR, Anwar MT, Fan CY, Low PY, Angata T, Lin CC..  (2019)  Expedient assembly of Oligo-LacNAcs by a sugar nucleotide regeneration system: Finding the role of tandem LacNAc and sialic acid position towards siglec binding.,  180  [PMID:31351394] [10.1016/j.ejmech.2019.07.046]

Source

Source(1):

• Scientific Literature