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

ID: ALA5206647

Chembl Id: CHEMBL5206647

PubChem CID: 135390267

Max Phase: Preclinical

Molecular Formula: C21H26N6OS

Molecular Weight: 410.55

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)c1nc2c(N3CC(C)(C)c4ccccc43)ncnc2s1

Standard InChI:  InChI=1S/C21H26N6OS/c1-21(2)12-27(15-9-6-5-8-14(15)21)17-16-19(24-13-23-17)29-20(25-16)18(28)22-10-7-11-26(3)4/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,22,28)

Standard InChI Key:  LVSWSCZOVNFBCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206647

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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: 410.55

Molecular Weight (Monoisotopic): 410.1889

AlogP: 3.20

#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: 3.13

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.10

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