N-(3-(dimethylamino)propyl)-7-(5-fluoroindolin-1-yl)thiazolo[5,4-d]pyrimidine-2-carboxamide

ID: ALA5181488

Chembl Id: CHEMBL5181488

PubChem CID: 135333935

Max Phase: Preclinical

Molecular Formula: C19H21FN6OS

Molecular Weight: 400.48

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)c1nc2c(N3CCc4cc(F)ccc43)ncnc2s1

Standard InChI:  InChI=1S/C19H21FN6OS/c1-25(2)8-3-7-21-17(27)19-24-15-16(22-11-23-18(15)28-19)26-9-6-12-10-13(20)4-5-14(12)26/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,27)

Standard InChI Key:  CYFVVHXJLAKHJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181488

   ---

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: 400.48

Molecular Weight (Monoisotopic): 400.1482

AlogP: 2.60

#Rotatable Bonds: 6

Polar Surface Area: 74.25

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.34

CX Basic pKa: 9.30

CX LogP: 2.53

CX LogD: 0.64

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -1.91

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