ID: ALA1644296

Max Phase: Preclinical

Molecular Formula: C37H55F3N6O16S

Molecular Weight: 928.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1CO/N=C/[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

Standard InChI:  InChI=1S/C37H55F3N6O16S/c38-37(39,40)36(45-46-36)20-6-5-19(17-60-42-14-22(49)29(52)33(23(50)15-47)62-34-32(55)31(54)30(53)25(16-48)61-34)24(13-20)59-12-11-58-10-9-57-8-7-41-27(51)4-2-1-3-26-28-21(18-63-26)43-35(56)44-28/h5-6,13-14,21-23,25-26,28-34,47-50,52-55H,1-4,7-12,15-18H2,(H,41,51)(H2,43,44,56)/b42-14+/t21-,22-,23-,25-,26+,28-,29-,30+,31+,32-,33-,34+/m1/s1

Standard InChI Key:  JSXZRYFYAYXCES-ZHWRMRGGSA-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: 928.93

Molecular Weight (Monoisotopic): 928.3347

AlogP: -2.12

#Rotatable Bonds: 27

Polar Surface Area: 324.53

Molecular Species: NEUTRAL

HBA: 20

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.06

CX Basic pKa: 1.57

CX LogP: -2.62

CX LogD: -2.62

Aromatic Rings: 1

Heavy Atoms: 63

QED Weighted: 0.02

Np Likeness Score: 0.33

References

1. Ohtsuka I, Sadakane Y, Higuchi M, Hada N, Hada J, Kakiuchi N, Sakushima A..  (2011)  The effect of structural differences in the reducing terminus of sugars on the binding affinity of carbohydrates and proteins analyzed using photoaffinity labeling.,  19  (2): [PMID:21211984] [10.1016/j.bmc.2010.11.067]

Source

Source(1):

• Scientific Literature