SID92764350

ID: ALA1884207

Chembl Id: CHEMBL1884207

PubChem CID: 386315

Max Phase: Preclinical

Molecular Formula: C27H25N3O10S

Molecular Weight: 583.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OCC1OC(n2c(S)c(C#N)c(-c3ccccc3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Standard InChI:  InChI=1S/C27H25N3O10S/c1-13(31)36-12-20-22(37-14(2)32)23(38-15(3)33)24(39-16(4)34)26(40-20)30-25(35)18(10-28)21(19(11-29)27(30)41)17-8-6-5-7-9-17/h5-9,20,22-24,26,41H,12H2,1-4H3

Standard InChI Key:  VCLBRSHSHHATBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1884207

   [3,4,5-Triacetyloxy-6-(3,5-dicyano-2-oxo-4-phenyl-6-sulfanylpyridin-1-yl)oxan-2-yl]methyl acetate

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

Calculated Properties

Molecular Weight: 583.58

Molecular Weight (Monoisotopic): 583.1261

AlogP: 1.80

#Rotatable Bonds: 7

Polar Surface Area: 184.01

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.92

CX Basic pKa: ┄

CX LogP: 1.23

CX LogD: 0.71

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: 0.41

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays