ID: ALA3618489

Max Phase: Preclinical

Molecular Formula: C56H94N2O40

Molecular Weight: 1435.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C)[C@@H](N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)30(71)26(16)67)28(69)38(79)51(86-12)94-46-19(8-62)89-53(40(81)33(46)74)93-44-15(6-60)4-17(27(68)31(44)72)58-24-13(2)87-52(39(80)29(24)70)95-47-20(9-63)90-55(41(82)34(47)75)97-49-22(11-65)92-56(43(84)36(49)77)98-48-21(10-64)91-54(42(83)35(48)76)96-45-18(7-61)88-50(85)37(78)32(45)73/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,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-,46-,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-/m1/s1

Standard InChI Key:  CEVDATOXBXMRCL-SWAROHONSA-N

Molecule Features

Natural Product: Yes

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: 1435.34

Molecular Weight (Monoisotopic): 1434.5383

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. Al-Asri J, Fazekas E, Lehoczki G, Perdih A, Görick C, Melzig MF, Gyémánt G, Wolber G, Mortier J..  (2015)  From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors.,  23  (20): [PMID:26395057] [10.1016/j.bmc.2015.09.007]

Source

Source(1):

• Scientific Literature