4-((4-Fluoro-2-isopropoxyphenyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

ID: ALA3632742

Chembl Id: CHEMBL3632742

Cas Number: 1211757-83-3

PubChem CID: 46182661

Max Phase: Preclinical

Molecular Formula: C17H16FN3O3S

Molecular Weight: 361.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H16FN3O3S/c1-8(2)24-12-6-10(18)4-5-11(12)21-15-13-9(3)14(17(22)23)25-16(13)20-7-19-15/h4-8H,1-3H3,(H,22,23)(H,19,20,21)

Standard InChI Key:  CRQZRBXFLRRAIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3632742

   4-((4-Fluoro-2-isopropoxyphenyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

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: 361.40

Molecular Weight (Monoisotopic): 361.0896

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 84.34

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.19

CX Basic pKa: 1.99

CX LogP: 4.11

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -2.06

References

1. Teo T, Yang Y, Yu M, Basnet SK, Gillam T, Hou J, Schmid RM, Kumarasiri M, Diab S, Albrecht H, Sykes MJ, Wang S..  (2015)  An integrated approach for discovery of highly potent and selective Mnk inhibitors: Screening, synthesis and SAR analysis.,  103  [PMID:26408454] [10.1016/j.ejmech.2015.09.008]

Source

Source(1):

• Scientific Literature