ID: ALA4548064

Max Phase: Preclinical

Molecular Formula: C25H30BrN3O7S

Molecular Weight: 596.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O

Standard InChI:  InChI=1S/C25H30BrN3O7S/c1-13(31)28-20-22(33)21(32)18(12-30)36-25(20)37-11-9-27-8-3-10-29-23(34)15-5-2-4-14-17(26)7-6-16(19(14)15)24(29)35/h2,4-7,18,20-22,25,27,30,32-33H,3,8-12H2,1H3,(H,28,31)/t18-,20-,21-,22-,25+/m1/s1

Standard InChI Key:  VLYRSEFFGMYMKI-QRBWNZBVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 596.50

Molecular Weight (Monoisotopic): 595.0988

AlogP: 0.85

#Rotatable Bonds: 10

Polar Surface Area: 148.43

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.66

CX Basic pKa: 9.87

CX LogP: 0.07

CX LogD: -2.33

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.08

References

1. Shen S, Dong L, Chen W, Zeng X, Lu H, Yang Q, Zhang J..  (2018)  Modification of the Thioglycosyl-Naphthalimides as Potent and Selective Human O-GlcNAcase Inhibitors.,  9  (12): [PMID:30613333] [10.1021/acsmedchemlett.8b00406]

Source

Source(1):

• Scientific Literature