7-(4-fluoro-2-isopropoxyphenylamino)-N-(2-(piperazin-1-yl)ethyl)thiazolo[5,4-d]pyrimidine-2-carboxamide

ID: ALA5205835

Chembl Id: CHEMBL5205835

PubChem CID: 135390322

Max Phase: Preclinical

Molecular Formula: C21H26FN7O2S

Molecular Weight: 459.55

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCN3CCNCC3)nc12

Standard InChI:  InChI=1S/C21H26FN7O2S/c1-13(2)31-16-11-14(22)3-4-15(16)27-18-17-20(26-12-25-18)32-21(28-17)19(30)24-7-10-29-8-5-23-6-9-29/h3-4,11-13,23H,5-10H2,1-2H3,(H,24,30)(H,25,26,27)

Standard InChI Key:  QUVIEDJGNUFDDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205835

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 459.55

Molecular Weight (Monoisotopic): 459.1853

AlogP: 2.39

#Rotatable Bonds: 8

Polar Surface Area: 104.30

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.28

CX Basic pKa: 9.21

CX LogP: 2.28

CX LogD: 0.48

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.97

References

1. 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