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

ID: ALA5187378

Chembl Id: CHEMBL5187378

PubChem CID: 168279648

Max Phase: Preclinical

Molecular Formula: C21H24N8S

Molecular Weight: 420.55

Names and Identifiers

Canonical SMILES:  CC(C)c1n[nH]c2c(NCc3ccc(-c4cnccn4)cc3)nc(SCCN)nc12

Standard InChI:  InChI=1S/C21H24N8S/c1-13(2)17-18-19(29-28-17)20(27-21(26-18)30-10-7-22)25-11-14-3-5-15(6-4-14)16-12-23-8-9-24-16/h3-6,8-9,12-13H,7,10-11,22H2,1-2H3,(H,28,29)(H,25,26,27)

Standard InChI Key:  ORQQCLLJNPKLIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187378

   ---

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: 3.60

#Rotatable Bonds: 8

Polar Surface Area: 118.29

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.59

CX Basic pKa: 9.38

CX LogP: 2.57

CX LogD: 0.80

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -1.48

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