ID: ALA4555514

Max Phase: Preclinical

Molecular Formula: C26H32BrN3O7S

Molecular Weight: 610.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O

Standard InChI:  InChI=1S/C26H32BrN3O7S/c1-14(32)29-21-23(34)22(33)19(13-31)37-26(21)38-12-4-10-28-9-3-11-30-24(35)16-6-2-5-15-18(27)8-7-17(20(15)16)25(30)36/h2,5-8,19,21-23,26,28,31,33-34H,3-4,9-13H2,1H3,(H,29,32)/t19-,21-,22-,23-,26+/m1/s1

Standard InChI Key:  BQYMYLJRRZPGGF-ILRYNQFESA-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: 610.53

Molecular Weight (Monoisotopic): 609.1144

AlogP: 1.25

#Rotatable Bonds: 11

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: 10.22

CX LogP: 0.29

CX LogD: -2.39

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.07

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