SID22406286

ID: ALA1401057

Chembl Id: CHEMBL1401057

PubChem CID: 3457853

Max Phase: Preclinical

Molecular Formula: C15H13N3O2S

Molecular Weight: 299.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2

Standard InChI:  InChI=1S/C15H13N3O2S/c1-2-4-13-12(3-1)19-8-10(20-13)7-16-14-11-5-6-21-15(11)18-9-17-14/h1-6,9-10H,7-8H2,(H,16,17,18)

Standard InChI Key:  RRLUKZIJKWOVBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1401057

   N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

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: 299.36

Molecular Weight (Monoisotopic): 299.0728

AlogP: 2.94

#Rotatable Bonds: 3

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.04

CX LogP: 2.74

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays