SID22409283

ID: ALA1400960

Chembl Id: CHEMBL1400960

PubChem CID: 2407107

Max Phase: Preclinical

Molecular Formula: C24H23ClN4OS

Molecular Weight: 451.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1

Standard InChI:  InChI=1S/C24H23ClN4OS/c25-19-8-6-17(7-9-19)14-26-23-22-20(18-4-2-1-3-5-18)16-31-24(22)28-21(27-23)15-29-10-12-30-13-11-29/h1-9,16H,10-15H2,(H,26,27,28)

Standard InChI Key:  HMMXFOSVVQVJKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1400960

   N-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-5-phenylthieno[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: 451.00

Molecular Weight (Monoisotopic): 450.1281

AlogP: 5.46

#Rotatable Bonds: 6

Polar Surface Area: 50.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.82

CX LogP: 5.50

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays