ID: ALA1934617

Max Phase: Preclinical

Molecular Formula: C72H106N2O37S3

Molecular Weight: 1687.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)NCCSCCCCCS[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H](COCc%10ccc%11ccccc%11c%10)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cccc12

Standard InChI:  InChI=1S/C72H106N2O37S3/c1-74(2)36-14-8-13-35-34(36)12-9-15-44(35)114(96,97)73-18-21-112-19-6-3-7-20-113-72-59(95)52(88)65(42(28-80)105-72)111-71-58(94)51(87)64(41(27-79)103-71)110-70-57(93)50(86)63(40(26-78)102-70)109-69-56(92)49(85)62(39(25-77)101-69)108-68-55(91)48(84)61(38(24-76)100-68)107-67-54(90)47(83)60(37(23-75)99-67)106-66-53(89)46(82)45(81)43(104-66)30-98-29-31-16-17-32-10-4-5-11-33(32)22-31/h4-5,8-17,22,37-43,45-73,75-95H,3,6-7,18-21,23-30H2,1-2H3/t37-,38-,39-,40-,41-,42-,43-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+/m1/s1

Standard InChI Key:  RVQILVPAHMDFFY-QIUTZOQLSA-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: 1687.82

Molecular Weight (Monoisotopic): 1686.5637

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. Oka H, Koyama T, Hatano K, Matsuoka K..  (2012)  Synthetic studies of bi-fluorescence-labeled maltooligosaccharides as substrates for α-amylase on the basis of fluorescence resonance energy transfer (FRET).,  20  (1): [PMID:22100259] [10.1016/j.bmc.2011.10.065]

Source

Source(1):

• Scientific Literature