ID: ALA3215461

Max Phase: Preclinical

Molecular Formula: C57H90O42

Molecular Weight: 1447.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(COCCCOc6ccc(O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O

Standard InChI:  InChI=1S/C57H90O42/c58-8-18-26(65)27(66)35(74)50(85-18)84-17-4-2-16(3-5-17)83-7-1-6-82-15-25-49-34(73)42(81)57(92-25)98-48-24(14-64)90-55(40(79)32(48)71)96-46-22(12-62)88-53(38(77)30(46)69)94-44-20(10-60)86-51(36(75)28(44)67)93-43-19(9-59)87-52(37(76)29(43)68)95-45-21(11-61)89-54(39(78)31(45)70)97-47-23(13-63)91-56(99-49)41(80)33(47)72/h2-5,18-81H,1,6-15H2/t18-,19?,20?,21?,22?,23?,24?,25?,26+,27-,28?,29?,30?,31?,32?,33?,34?,35-,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50+,51?,52?,53?,54?,55?,56?,57?/m0/s1

Standard InChI Key:  TWOVYCGLGPLAOC-MUXYCTPWSA-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: 1447.31

Molecular Weight (Monoisotopic): 1446.4907

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. Yamanoi T, Yoshida N, Oda Y, Akaike E, Tsutsumida M, Kobayashi N, Osumi K, Yamamoto K, Fujita K, Takahashi K, Hattori K..  (2005)  Synthesis of mono-glucose-branched cyclodextrins with a high inclusion ability for doxorubicin and their efficient glycosylation using Mucor hiemalis endo-beta-N-acetylglucosaminidase.,  15  (4): [PMID:15686902] [10.1016/j.bmcl.2004.12.040]

Source

Source(1):

• Scientific Literature