ID: ALA4518942

Max Phase: Preclinical

Molecular Formula: C25H30N4O9S

Molecular Weight: 562.60

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+](=O)[O-])ccc(c23)C1=O

Standard InChI:  InChI=1S/C25H30N4O9S/c1-13(31)27-20-22(33)21(32)18(12-30)38-25(20)39-11-3-8-26-9-10-28-23(34)15-5-2-4-14-17(29(36)37)7-6-16(19(14)15)24(28)35/h2,4-7,18,20-22,25-26,30,32-33H,3,8-12H2,1H3,(H,27,31)/t18-,20-,21-,22-,25+/m1/s1

Standard InChI Key:  GICGEFDSIPSMMU-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: 562.60

Molecular Weight (Monoisotopic): 562.1733

AlogP: 0.00

#Rotatable Bonds: 11

Polar Surface Area: 191.57

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.66

CX Basic pKa: 9.57

CX LogP: -0.60

CX LogD: -2.74

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: -0.27

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