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

ID: ALA5195407

Chembl Id: CHEMBL5195407

PubChem CID: 135334231

Max Phase: Preclinical

Molecular Formula: C16H16FN5O2S

Molecular Weight: 361.40

Names and Identifiers

Canonical SMILES:  CNC(=O)c1nc2c(Nc3ccc(F)cc3OC(C)C)ncnc2s1

Standard InChI:  InChI=1S/C16H16FN5O2S/c1-8(2)24-11-6-9(17)4-5-10(11)21-13-12-15(20-7-19-13)25-16(22-12)14(23)18-3/h4-8H,1-3H3,(H,18,23)(H,19,20,21)

Standard InChI Key:  DPFZKILBVWKIDP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195407

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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: 361.40

Molecular Weight (Monoisotopic): 361.1009

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 89.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.18

CX Basic pKa: 1.01

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.84

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