ID: ALA597996

Max Phase: Preclinical

Molecular Formula: C18H23N3O5

Molecular Weight: 361.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@H](Cn2cc(COc3ccccc3)nn2)[C@H]2OC(C)(C)O[C@@H]12

Standard InChI:  InChI=1S/C18H23N3O5/c1-18(2)25-15-14(24-17(22-3)16(15)26-18)10-21-9-12(19-20-21)11-23-13-7-5-4-6-8-13/h4-9,14-17H,10-11H2,1-3H3/t14-,15-,16-,17-/m1/s1

Standard InChI Key:  ZSKICKWULFPVRO-QBPKDAKJSA-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: 361.40

Molecular Weight (Monoisotopic): 361.1638

AlogP: 1.75

#Rotatable Bonds: 6

Polar Surface Area: 76.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: -0.20

References

1. Ferreira SB, Sodero AC, Cardoso MF, Lima ES, Kaiser CR, Silva FP, Ferreira VF..  (2010)  Synthesis, biological activity, and molecular modeling studies of 1H-1,2,3-triazole derivatives of carbohydrates as alpha-glucosidases inhibitors.,  53  (6): [PMID:20170190] [10.1021/jm901265h]

Source

Source(1):

• Scientific Literature