SID7975305

ID: ALA1394045

Chembl Id: CHEMBL1394045

PubChem CID: 745328

Max Phase: Preclinical

Molecular Formula: C15H14N4OS

Molecular Weight: 298.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCC3

Standard InChI:  InChI=1S/C15H14N4OS/c16-19-14(20)12-10-7-4-8-11(10)21-13(12)18-15(19)17-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,16H2,(H,17,18)

Standard InChI Key:  HPSYQHKLRGTGNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1394045

   2-amino-3-anilino-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-one

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: 298.37

Molecular Weight (Monoisotopic): 298.0888

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 72.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.56

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays