SID863559

ID: ALA1479424

Chembl Id: CHEMBL1479424

PubChem CID: 664810

Max Phase: Preclinical

Molecular Formula: C21H25N3O3S3

Molecular Weight: 463.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Sc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3

Standard InChI:  InChI=1S/C21H25N3O3S3/c1-12(2)29-20-23-18(28-11-16(25)22-9-13-6-5-7-26-13)17-14-8-21(3,4)27-10-15(14)30-19(17)24-20/h5-7,12H,8-11H2,1-4H3,(H,22,25)

Standard InChI Key:  XRTAWJHHBGVNEE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1479424

   2-[[6,6-dimethyl-2-(propan-2-ylthio)-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-yl]thio]-N-(2-furanylmethyl)acetamide

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: 463.65

Molecular Weight (Monoisotopic): 463.1058

AlogP: 5.04

#Rotatable Bonds: 7

Polar Surface Area: 77.25

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.77

CX Basic pKa: 0.02

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -2.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays