ID: ALA2270677

Max Phase: Preclinical

Molecular Formula: C16H24N3O10PS2

Molecular Weight: 513.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=S)(NN1C(=O)CS/C1=N/[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC

Standard InChI:  InChI=1S/C16H24N3O10PS2/c1-8(20)27-11-6-26-15(14(29-10(3)22)13(11)28-9(2)21)17-16-19(12(23)7-32-16)18-30(31,24-4)25-5/h11,13-15H,6-7H2,1-5H3,(H,18,31)/b17-16+/t11-,13+,14-,15-/m1/s1

Standard InChI Key:  MXVVCHWUWKVTCN-WWBGHNHMSA-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: 513.49

Molecular Weight (Monoisotopic): 513.0641

AlogP: 0.09

#Rotatable Bonds: 8

Polar Surface Area: 151.29

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.45

CX Basic pKa:

CX LogP: -0.01

CX LogD: -0.28

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: 0.39

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