ID: ALA2270676

Max Phase: Preclinical

Molecular Formula: C18H28N3O10PS2

Molecular Weight: 541.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H28N3O10PS2/c1-6-27-32(33,28-7-2)20-21-14(25)9-34-18(21)19-17-16(31-12(5)24)15(30-11(4)23)13(8-26-17)29-10(3)22/h13,15-17H,6-9H2,1-5H3,(H,20,33)/b19-18+/t13-,15+,16-,17-/m1/s1

Standard InChI Key:  BBKGCOMGWFGHSG-GNGOFFRHSA-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: 541.54

Molecular Weight (Monoisotopic): 541.0954

AlogP: 0.87

#Rotatable Bonds: 10

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: 0.70

CX LogD: 0.43

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: 0.35

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