ID: ALA3618487

Max Phase: Preclinical

Molecular Formula: C31H53NO23

Molecular Weight: 807.75

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)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1NC1=C[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7-8,10-48H,3-6H2,1H3/t7-,8-,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1

Standard InChI Key:  CRGKQNDUHLRYGH-RQYVBDGISA-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: 807.75

Molecular Weight (Monoisotopic): 807.3008

AlogP: -10.54

#Rotatable Bonds: 12

Polar Surface Area: 400.32

Molecular Species: NEUTRAL

HBA: 24

HBD: 17

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.19

CX Basic pKa: 5.22

CX LogP: -9.66

CX LogD: -9.66

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: 1.32

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