SID3714531

ID: ALA1438559

Chembl Id: CHEMBL1438559

Cas Number: 40277-38-1

PubChem CID: 696849

Max Phase: Preclinical

Molecular Formula: C10H9N5S

Molecular Weight: 231.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1nc2sc3c(c2c2nnnn12)CCCC3

Standard InChI:  InChI=1S/C10H9N5S/c1-2-4-7-6(3-1)8-9-12-13-14-15(9)5-11-10(8)16-7/h5H,1-4H2

Standard InChI Key:  YLSZEAJBPAOIRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1438559

   8,9,10,11-Tetrahydro[1]benzothieno[3,2-e]tetrazolo[1,5-c]pyrimidine

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: 231.28

Molecular Weight (Monoisotopic): 231.0579

AlogP: 1.61

#Rotatable Bonds: ┄

Polar Surface Area: 55.97

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: -3.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays