ID: ALA3618493

Max Phase: Preclinical

Molecular Formula: C54H66O32

Molecular Weight: 1227.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(C4=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](COC(=O)/C=C/c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)c5c(O)cc(O)cc5C4)cc3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C54H66O32/c1-16-33(63)39(69)44(74)51(78-16)81-30-15-77-50(43(73)37(30)67)84-47-26(60)10-19(11-27(47)61)22-9-20-8-21(56)12-25(59)32(20)38(68)46(22)83-53-48(41(71)34(64)17(2)79-53)86-54-49(85-52-45(75)40(70)35(65)28(13-55)80-52)42(72)36(66)29(82-54)14-76-31(62)6-4-18-3-5-23(57)24(58)7-18/h3-8,10-12,16-17,28-30,33-37,39-45,48-61,63-67,69-75H,9,13-15H2,1-2H3/b6-4+/t16-,17-,28+,29+,30+,33-,34-,35+,36+,37-,39+,40-,41+,42-,43+,44+,45+,48+,49+,50-,51-,52-,53-,54-/m0/s1

Standard InChI Key:  GCRNQEGIWOCJHI-KITKYBHDSA-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: 1227.09

Molecular Weight (Monoisotopic): 1226.3537

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