7-(4-fluoro-2-isopropoxyphenylamino)-N-(piperidin-4-ylmethyl)thiazolo[5,4-d]pyrimidine-2-carboxamide

ID: ALA5197975

Chembl Id: CHEMBL5197975

PubChem CID: 135390238

Max Phase: Preclinical

Molecular Formula: C21H25FN6O2S

Molecular Weight: 444.54

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCNCC3)nc12

Standard InChI:  InChI=1S/C21H25FN6O2S/c1-12(2)30-16-9-14(22)3-4-15(16)27-18-17-20(26-11-25-18)31-21(28-17)19(29)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,29)(H,25,26,27)

Standard InChI Key:  FPQBGLUWBCLXFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197975

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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: 444.54

Molecular Weight (Monoisotopic): 444.1744

AlogP: 3.49

#Rotatable Bonds: 7

Polar Surface Area: 101.06

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.29

CX Basic pKa: 10.05

CX LogP: 2.91

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.57

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