7-(3,3-dimethylindolin-1-yl)-N-(piperidin-4-ylmethyl)thiazolo[5,4-d]pyrimidine-2-carboxamide

ID: ALA5183975

Chembl Id: CHEMBL5183975

PubChem CID: 145743795

Max Phase: Preclinical

Molecular Formula: C22H26N6OS

Molecular Weight: 422.56

Names and Identifiers

Canonical SMILES:  CC1(C)CN(c2ncnc3sc(C(=O)NCC4CCNCC4)nc23)c2ccccc21

Standard InChI:  InChI=1S/C22H26N6OS/c1-22(2)12-28(16-6-4-3-5-15(16)22)18-17-20(26-13-25-18)30-21(27-17)19(29)24-11-14-7-9-23-10-8-14/h3-6,13-14,23H,7-12H2,1-2H3,(H,24,29)

Standard InChI Key:  NQKUBPWGXDRNCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183975

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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: 422.56

Molecular Weight (Monoisotopic): 422.1889

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 83.04

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.34

CX Basic pKa: 10.05

CX LogP: 3.15

CX LogD: 0.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.82

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