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

ID: ALA5171562

Chembl Id: CHEMBL5171562

PubChem CID: 135334241

Max Phase: Preclinical

Molecular Formula: C19H22N6OS

Molecular Weight: 382.49

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)c1nc2c(N3CCc4ccccc43)ncnc2s1

Standard InChI:  InChI=1S/C19H22N6OS/c1-24(2)10-5-9-20-17(26)19-23-15-16(21-12-22-18(15)27-19)25-11-8-13-6-3-4-7-14(13)25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,26)

Standard InChI Key:  CXNIDEGZWPEOCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171562

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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: 382.49

Molecular Weight (Monoisotopic): 382.1576

AlogP: 2.46

#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: 2.39

CX LogD: 0.49

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.59

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