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

ID: ALA3632743

Chembl Id: CHEMBL3632743

PubChem CID: 122194697

Max Phase: Preclinical

Molecular Formula: C17H17FN4O2S

Molecular Weight: 360.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H17FN4O2S/c1-8(2)24-12-6-10(18)4-5-11(12)22-16-13-9(3)14(15(19)23)25-17(13)21-7-20-16/h4-8H,1-3H3,(H2,19,23)(H,20,21,22)

Standard InChI Key:  SKMYKZYXPMRFNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3632743

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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: 360.41

Molecular Weight (Monoisotopic): 360.1056

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.19

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -2.21

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]

2. Xu W, Kannan S, Verma CS, Nacro K..  (2022)  Update on the Development of MNK Inhibitors as Therapeutic Agents.,  65  (2.0): [PMID:34533957] [10.1021/acs.jmedchem.1c00368]

Source

Source(1):

• Scientific Literature