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

ID: ALA5180948

Chembl Id: CHEMBL5180948

PubChem CID: 135333839

Max Phase: Preclinical

Molecular Formula: C20H21ClN6OS

Molecular Weight: 428.95

Names and Identifiers

Canonical SMILES:  O=C(NCC1CCNCC1)c1nc2c(N3CCc4cc(Cl)ccc43)ncnc2s1

Standard InChI:  InChI=1S/C20H21ClN6OS/c21-14-1-2-15-13(9-14)5-8-27(15)17-16-19(25-11-24-17)29-20(26-16)18(28)23-10-12-3-6-22-7-4-12/h1-2,9,11-12,22H,3-8,10H2,(H,23,28)

Standard InChI Key:  XZUIPTFXIKGMGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180948

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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: 428.95

Molecular Weight (Monoisotopic): 428.1186

AlogP: 3.16

#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: 3.02

CX LogD: 0.46

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.48

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