US8853193, 32-26

ID: ALA3702341

Chembl Id: CHEMBL3702341

PubChem CID: 91808107

Max Phase: Preclinical

Molecular Formula: C22H27F2N5O2S

Molecular Weight: 463.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)CF)c12

Standard InChI:  InChI=1S/C22H27F2N5O2S/c1-13(11-23)31-17-10-15(24)6-7-16(17)28-20-18-14(2)19(32-22(18)27-12-26-20)21(30)25-8-5-9-29(3)4/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,25,30)(H,26,27,28)

Standard InChI Key:  WTCFYBGLEUOJNE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3702341

   N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

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: 463.55

Molecular Weight (Monoisotopic): 463.1854

AlogP: 4.30

#Rotatable Bonds: 10

Polar Surface Area: 79.38

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 3.73

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -2.04

References

1.  (2014)  Thienopyrimidines containing a substituted alkyl group for pharmaceutical compositions, 

2. Jin X, Merrett J, Tong S, Flower B, Xie J, Yu R, Tian S, Gao L, Zhao J, Wang X, Jiang T, Proud CG..  (2019)  Design, synthesis and activity of Mnk1 and Mnk2 selective inhibitors containing thieno[2,3-d]pyrimidine scaffold.,  162  [PMID:30496989] [10.1016/j.ejmech.2018.10.070]

3. Jin X, Yu R, Wang X, Proud CG, Jiang T..  (2021)  Progress in developing MNK inhibitors.,  219  [PMID:33892273] [10.1016/j.ejmech.2021.113420]

4. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

Source

Source(3):

• Scientific Literature
• BindingDB Database
• EUbOPEN Chemogenomic Library