ID: ALA4583249

Max Phase: Preclinical

Molecular Formula: C31H53N5O19

Molecular Weight: 799.78

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

Standard InChI:  InChI=1S/C31H53N5O19/c1-13(40)34-19-15(42)9-31(30(48)49,54-26(19)21(44)16(43)10-37)55-27-22(45)17(11-38)51-29(24(27)47)53-25-18(12-39)52-28(20(23(25)46)35-14(2)41)50-8-6-4-3-5-7-33-36-32/h15-29,37-39,42-47H,3-12H2,1-2H3,(H,34,40)(H,35,41)(H,48,49)/t15-,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27-,28+,29-,31-/m0/s1

Standard InChI Key:  MTFHHVHTDVRETI-QKLDUHAXSA-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: 799.78

Molecular Weight (Monoisotopic): 799.3335

AlogP: -5.18

#Rotatable Bonds: 20

Polar Surface Area: 381.71

Molecular Species: ACID

HBA: 19

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.20

CX Basic pKa:

CX LogP: -5.15

CX LogD: -8.76

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.02

Np Likeness Score: 1.29

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