ID: ALA4554433

Max Phase: Preclinical

Molecular Formula: C27H36N4O7S

Molecular Weight: 560.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O

Standard InChI:  InChI=1S/C27H36N4O7S/c1-15(33)29-22-24(35)23(34)20(14-32)38-27(22)39-13-5-10-28-11-12-31-25(36)17-7-4-6-16-19(30(2)3)9-8-18(21(16)17)26(31)37/h4,6-9,20,22-24,27-28,32,34-35H,5,10-14H2,1-3H3,(H,29,33)/t20-,22-,23-,24-,27+/m1/s1

Standard InChI Key:  FKONUHXRNNEHPD-HWGAATHTSA-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: 560.67

Molecular Weight (Monoisotopic): 560.2305

AlogP: 0.16

#Rotatable Bonds: 11

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: 12.66

CX Basic pKa: 9.57

CX LogP: -0.43

CX LogD: -2.57

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -0.16

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