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

ID: ALA3632747

Chembl Id: CHEMBL3632747

PubChem CID: 122194701

Max Phase: Preclinical

Molecular Formula: C21H25FN4O3S

Molecular Weight: 432.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C

Standard InChI:  InChI=1S/C21H25FN4O3S/c1-12(2)29-16-10-14(22)6-7-15(16)26-19-17-13(3)18(30-21(17)25-11-24-19)20(27)23-8-5-9-28-4/h6-7,10-12H,5,8-9H2,1-4H3,(H,23,27)(H,24,25,26)

Standard InChI Key:  RYUUMGNHANZHLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3632747

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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: 432.52

Molecular Weight (Monoisotopic): 432.1631

AlogP: 4.44

#Rotatable Bonds: 9

Polar Surface Area: 85.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.19

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -2.13

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