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

ID: ALA5194202

Chembl Id: CHEMBL5194202

PubChem CID: 164513408

Max Phase: Preclinical

Molecular Formula: C21H24N8S

Molecular Weight: 420.55

Names and Identifiers

Canonical SMILES:  NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1

Standard InChI:  InChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)

Standard InChI Key:  MJACTWDJXKRKAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194202

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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: 420.55

Molecular Weight (Monoisotopic): 420.1845

AlogP: 3.47

#Rotatable Bonds: 8

Polar Surface Area: 110.33

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.46

CX Basic pKa: 9.37

CX LogP: 3.01

CX LogD: 1.27

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -2.01

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