ID: ALA3616594

Max Phase: Preclinical

Molecular Formula: C75H125N3O52

Molecular Weight: 1900.79

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]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](C)[C@@H](N[C@H]7C=C(CO)[C@@H](O)[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)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C75H125N3O52/c1-16-31(76-22-4-19(7-79)34(88)41(95)35(22)89)38(92)51(105)68(114-16)125-62-26(11-83)118-71(54(108)45(62)99)123-59-20(8-80)5-23(36(90)42(59)96)77-32-17(2)115-69(52(106)39(32)93)126-63-27(12-84)119-72(55(109)46(63)100)124-60-21(9-81)6-24(37(91)43(60)97)78-33-18(3)116-70(53(107)40(33)94)127-64-28(13-85)120-74(56(110)47(64)101)129-66-30(15-87)122-75(58(112)49(66)103)130-65-29(14-86)121-73(57(111)48(65)102)128-61-25(10-82)117-67(113)50(104)44(61)98/h4-6,16-18,22-113H,7-15H2,1-3H3/t16-,17-,18-,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-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1

Standard InChI Key:  XYBSGFLFCZXVQH-RZZGVLQVSA-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: 1900.79

Molecular Weight (Monoisotopic): 1899.7229

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