ID: ALA1233953

Max Phase: Preclinical

Molecular Formula: C18H32N2O15

Molecular Weight: 516.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1

Standard InChI Key:  AHRWQUNEPBVNOT-IVJVVCOPSA-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: 516.45

Molecular Weight (Monoisotopic): 516.1803

AlogP: -7.53

#Rotatable Bonds: 7

Polar Surface Area: 283.84

Molecular Species: BASE

HBA: 16

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.33

CX Basic pKa: 15.58

CX LogP: -6.90

CX LogD: -6.90

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: 1.46

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