5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(2-pyridyl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine

ID: ALA5169449

Chembl Id: CHEMBL5169449

PubChem CID: 168271003

Max Phase: Preclinical

Molecular Formula: C23H25N7S

Molecular Weight: 431.57

Names and Identifiers

Canonical SMILES:  NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1

Standard InChI:  InChI=1S/C23H25N7S/c24-11-13-31-23-27-20-19(17-4-3-5-17)29-30-21(20)22(28-23)26-14-15-7-9-16(10-8-15)18-6-1-2-12-25-18/h1-2,6-10,12,17H,3-5,11,13-14,24H2,(H,29,30)(H,26,27,28)

Standard InChI Key:  NISFDVKKOILICU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5169449

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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: 431.57

Molecular Weight (Monoisotopic): 431.1892

AlogP: 4.35

#Rotatable Bonds: 8

Polar Surface Area: 105.40

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.46

CX Basic pKa: 9.37

CX LogP: 3.74

CX LogD: 2.00

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -1.42

References

1. Jorda R, Havlíček L, Peřina M, Vojáčková V, Pospíšil T, Djukic S, Škerlová J, Grúz J, Renešová N, Klener P, Řezáčová P, Strnad M, Kryštof V..  (2022)  3,5,7-Substituted Pyrazolo[4,3-d]Pyrimidine Inhibitors of Cyclin-Dependent Kinases and Cyclin K Degraders.,  65  (13.0): [PMID:35749742] [10.1021/acs.jmedchem.1c02184]

Source

Source(1):

• Scientific Literature