ID: ALA2270687

Max Phase: Preclinical

Molecular Formula: C16H28N3O9PS2

Molecular Weight: 501.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=S)(NNC(=S)N[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OCC

Standard InChI:  InChI=1S/C16H28N3O9PS2/c1-6-24-29(31,25-7-2)19-18-16(30)17-15-14(28-11(5)22)13(27-10(4)21)12(8-23-15)26-9(3)20/h12-15H,6-8H2,1-5H3,(H,19,31)(H2,17,18,30)/t12-,13+,14-,15-/m1/s1

Standard InChI Key:  XLBBYYQMBWXSCD-LXTVHRRPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 501.52

Molecular Weight (Monoisotopic): 501.1005

AlogP: 0.40

#Rotatable Bonds: 10

Polar Surface Area: 142.68

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.01

CX Basic pKa:

CX LogP: 0.49

CX LogD: 0.49

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.12

Np Likeness Score: 0.43

References

1. Li YX, Wang HA, Yang XP, Cheng HY, Wang ZH, Li YM, Li ZM, Wang SH, Yan DW..  (2009)  Regioselective synthesis of novel 3-alkoxy (phenyl) thiophosphorylamido-2-(per-O-acetylglycosyl-1'-imino)thiazolidine-4-one derivatives from O-alkyl N4-glycosyl(thiosemicarbazido)phosphonothioates.,  344  (10): [PMID:19450796] [10.1016/j.carres.2009.03.027]

Source

Source(1):

• Scientific Literature