ID: ALA3215460

Max Phase: Preclinical

Molecular Formula: C55H93NO45S

Molecular Weight: 1520.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCSC1OC2OC3C(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)[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/C55H93NO45S/c57-3-11(65)38(93-47-30(77)20(67)19(66)12(4-58)86-47)21(68)29(76)46(85)56-1-2-102-55-45-28(75)37(84)54(101-55)99-44-18(10-64)91-52(35(82)26(44)73)97-42-16(8-62)89-50(33(80)24(42)71)95-40-14(6-60)87-48(31(78)22(40)69)94-39-13(5-59)88-49(32(79)23(39)70)96-41-15(7-61)90-51(34(81)25(41)72)98-43-17(9-63)92-53(100-45)36(83)27(43)74/h11-45,47-55,57-84H,1-10H2,(H,56,85)/t11-,12-,13?,14?,15?,16?,17?,18?,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?,47-,48?,49?,50?,51?,52?,53?,54?,55?/m0/s1

Standard InChI Key:  HXIHAXYLCYXJCF-SHNMLBHESA-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: 1520.38

Molecular Weight (Monoisotopic): 1519.4740

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