ID: ALA1234040

Max Phase: Preclinical

Molecular Formula: C19H34N2O15

Molecular Weight: 530.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H34N2O15/c1-32-15-6(3-23)33-19(12(29)9(15)26)36-16-7(4-24)34-18(13(30)10(16)27)35-14-5(2-22)20-17(21-31)11(28)8(14)25/h5-16,18-19,22-31H,2-4H2,1H3,(H,20,21)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19-/m1/s1

Standard InChI Key:  INFXBQXKGPGIEV-PXPLVWFRSA-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: 530.48

Molecular Weight (Monoisotopic): 530.1959

AlogP: -6.88

#Rotatable Bonds: 8

Polar Surface Area: 272.84

Molecular Species: BASE

HBA: 16

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.33

CX Basic pKa: 15.06

CX LogP: -6.25

CX LogD: -6.26

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.10

Np Likeness Score: 1.36

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