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

ID: ALA5194833

Chembl Id: CHEMBL5194833

PubChem CID: 168287552

Max Phase: Preclinical

Molecular Formula: C24H27N7S

Molecular Weight: 445.60

Names and Identifiers

Canonical SMILES:  NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCCC3)c2n1

Standard InChI:  InChI=1S/C24H27N7S/c25-12-14-32-24-28-21-20(18-5-1-2-6-18)30-31-22(21)23(29-24)27-15-16-8-10-17(11-9-16)19-7-3-4-13-26-19/h3-4,7-11,13,18H,1-2,5-6,12,14-15,25H2,(H,30,31)(H,27,28,29)

Standard InChI Key:  JXVLTDGQDFESCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194833

   ---

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: 445.60

Molecular Weight (Monoisotopic): 445.2049

AlogP: 4.74

#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: 4.18

CX LogD: 2.44

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -1.39

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