ID: ALA3215459

Max Phase: Preclinical

Molecular Formula: C55H85NO42

Molecular Weight: 1432.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)NC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)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/C55H85NO42/c57-5-15-23(65)24(66)32(74)48(84-15)83-14-3-1-13(2-4-14)82-12-22(64)56-47-46-31(73)39(81)55(98-47)96-45-21(11-63)89-53(37(79)29(45)71)94-43-19(9-61)87-51(35(77)27(43)69)92-41-17(7-59)85-49(33(75)25(41)67)91-40-16(6-58)86-50(34(76)26(40)68)93-42-18(8-60)88-52(36(78)28(42)70)95-44-20(10-62)90-54(97-46)38(80)30(44)72/h1-4,15-21,23-55,57-63,65-81H,5-12H2,(H,56,64)/t15-,16?,17?,18?,19?,20?,21?,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?/m0/s1

Standard InChI Key:  CWZBFRDKWNLOJF-OWLRVXLOSA-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: 1432.25

Molecular Weight (Monoisotopic): 1431.4546

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