ID: ALA4548738

Max Phase: Preclinical

Molecular Formula: C24H28BrN3O7S

Molecular Weight: 582.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O

Standard InChI:  InChI=1S/C24H28BrN3O7S/c1-12(30)27-19-21(32)20(31)17(11-29)35-24(19)36-10-8-26-7-9-28-22(33)14-4-2-3-13-16(25)6-5-15(18(13)14)23(28)34/h2-6,17,19-21,24,26,29,31-32H,7-11H2,1H3,(H,27,30)/t17-,19-,20-,21-,24+/m1/s1

Standard InChI Key:  FXWDTZVLLLDCHO-NYKUHLLHSA-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: 582.47

Molecular Weight (Monoisotopic): 581.0831

AlogP: 0.46

#Rotatable Bonds: 9

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: 12.62

CX Basic pKa: 9.22

CX LogP: 0.01

CX LogD: -1.79

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.10

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