ID: ALA4564362

Max Phase: Preclinical

Molecular Formula: C26H34N4O7S

Molecular Weight: 546.65

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(N(C)C)ccc(c23)C1=O

Standard InChI:  InChI=1S/C26H34N4O7S/c1-14(32)28-21-23(34)22(33)19(13-31)37-26(21)38-12-10-27-9-11-30-24(35)16-6-4-5-15-18(29(2)3)8-7-17(20(15)16)25(30)36/h4-8,19,21-23,26-27,31,33-34H,9-13H2,1-3H3,(H,28,32)/t19-,21-,22-,23-,26+/m1/s1

Standard InChI Key:  JHFQKHKWBJQSEO-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: 546.65

Molecular Weight (Monoisotopic): 546.2148

AlogP: -0.23

#Rotatable Bonds: 10

Polar Surface Area: 151.67

Molecular Species: BASE

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.62

CX Basic pKa: 9.22

CX LogP: -0.65

CX LogD: -2.45

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.17

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