ID: ALA2270688

Max Phase: Preclinical

Molecular Formula: C14H24N3O9PS2

Molecular Weight: 473.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H24N3O9PS2/c1-7(18)24-10-6-23-13(12(26-9(3)20)11(10)25-8(2)19)15-14(28)16-17-27(29,21-4)22-5/h10-13H,6H2,1-5H3,(H,17,29)(H2,15,16,28)/t10-,11+,12-,13-/m1/s1

Standard InChI Key:  WKMGSKXNMAAQII-YVECIDJPSA-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: 473.47

Molecular Weight (Monoisotopic): 473.0692

AlogP: -0.38

#Rotatable Bonds: 8

Polar Surface Area: 142.68

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.15

CX Basic pKa:

CX LogP: -0.22

CX LogD: -0.22

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.14

Np Likeness Score: 0.46

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