4-((4-fluoro-2-isopropoxyphenyl)amino)-5-methyl-N-(3-(pyrrolidin-1-yl)propyl)thieno[2,3-d]pyrimidine-6-carboxamide

ID: ALA4456938

Chembl Id: CHEMBL4456938

PubChem CID: 131964064

Max Phase: Preclinical

Molecular Formula: C24H30FN5O2S

Molecular Weight: 471.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12

Standard InChI:  InChI=1S/C24H30FN5O2S/c1-15(2)32-19-13-17(25)7-8-18(19)29-22-20-16(3)21(33-24(20)28-14-27-22)23(31)26-9-6-12-30-10-4-5-11-30/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,26,31)(H,27,28,29)

Standard InChI Key:  SYUYQRZJGOEERQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456938

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 471.60

Molecular Weight (Monoisotopic): 471.2104

AlogP: 4.89

#Rotatable Bonds: 9

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: 9.25

CX LogP: 4.29

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -2.23

References

1. 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]

Source

Source(1):

• Scientific Literature