ID: ALA399934

Max Phase: Preclinical

Molecular Formula: C42H65N5O23S

Molecular Weight: 1040.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC(=O)N(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC(=O)N(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC(N)=O)cccc12

Standard InChI:  InChI=1S/C42H65N5O23S/c1-44(2)23-7-3-6-22-21(23)5-4-8-27(22)71(63,64)47(11-14-67-42-39(62)36(59)33(56)26(20-50)70-42)17-30(53)46(10-13-66-41-38(61)35(58)32(55)25(19-49)69-41)16-29(52)45(15-28(43)51)9-12-65-40-37(60)34(57)31(54)24(18-48)68-40/h3-8,24-26,31-42,48-50,54-62H,9-20H2,1-2H3,(H2,43,51)/t24-,25-,26-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1

Standard InChI Key:  ZQBNDBMYSFBBJG-PKONUZMBSA-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: 1040.06

Molecular Weight (Monoisotopic): 1039.3791

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Yuasa H, Honma H, Hashimoto H, Tsunooka M, Kojima-Aikawa K..  (2007)  Pentamer is the minimum structure for oligomannosylpeptoids to bind to concanavalin A.,  17  (18): [PMID:17689075] [10.1016/j.bmcl.2006.12.075]

Source

Source(1):

• Scientific Literature